3-methyl-1-nitroguanidine
fo-8a5a9679f4616500
Identity
- Type
- Neutral molecule
- CAS
- 4245-76-5
- EC
- 610-029-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 52 across every transformer
Structure
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | XCXKNNGWSDYMMS-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5) |
| IUPAC name chemrof:IUPAC_name | 3-methyl-1-nitroguanidine |
| Molecular formula chemrof:molecular_formula | C2H6N4O2 |
| Molecular mass chemrof:molecular_mass | 118.096 |
| Monoisotopic mass chemrof:monoisotopic_mass | 118.049075 |
| SMILES string chemrof:smiles_string | CNC(=N)N[N+](=O)[O-] |
Known URLs
1Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=4245-76-5 | enrich_references.consensus_cas_link |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 98683895-595b-45e5-8777-a61959a13086 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 6db09161-9c38-4a7c-8a12-30c37c89ea2e | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| d847b17c-f028-41a9-a41c-b3cbb7edd704 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 920e47e5-cace-4b4a-8ea8-e41ae820cd04 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 5225f910-bc40-4f77-94d4-b140959abaf7 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 9da302f4-96c4-4783-9847-ea3dd2b66101 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 78d169b9-d612-4791-9329-ebf19eff5469 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| d25921e6-91b8-4952-a9a3-e672cbc7e417 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 590fa688-7b8b-4399-a859-1ba828987e35 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| d30c0e60-0135-4e6e-a21e-02b006e99ed6 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 59417850-e5f8-40bd-ae76-dd775471973e | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 9c75d572-b49c-4342-a6e3-baa147701ddf | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 0e839baf-795f-4e47-8a2b-13f5222deb5c | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (52 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-8a5a9679f4616500",
"prefLabel": [
{
"@value": "3-methyl-1-nitroguanidine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [],
"properties": {
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3-methyl-1-nitroguanidine"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-methyl-1-nitroguanidine"
]
},
"attested_by": {
"3-methyl-1-nitroguanidine": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CNC(=N)N[N+](=O)[O-]"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-methyl-1-nitroguanidine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CNC(=N)N[N+](=O)[O-]"
]
}
],
"attested_by": {
"CNC(=N)N[N+](=O)[O-]": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-methyl-1-nitroguanidine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CNC(=N)N[N+](=O)[O-]"
]
}
],
"attested_by": {
"InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"rdfs:label": "InChIKey",
"@value": [
"XCXKNNGWSDYMMS-UHFFFAOYSA-N"
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CNC(=N)N[N+](=O)[O-]"
]
},
"attested_by": {
"XCXKNNGWSDYMMS-UHFFFAOYSA-N": [
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"rdfs:label": "Molecular formula",
"@value": [
"C2H6N4O2"
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CNC(=N)N[N+](=O)[O-]"
]
},
"attested_by": {
"C2H6N4O2": [
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
118.096
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CNC(=N)N[N+](=O)[O-]"
]
},
"attested_by": {
"118.096": [
"rdkit_post_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
118.049075
],
"provenance": {
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CNC(=N)N[N+](=O)[O-]"
]
},
"attested_by": {
"118.049075": [
"rdkit_post_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=4245-76-5",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4245-76-5"
],
"prov:wasDerivedFrom": "cas_numbers"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0e839baf-795f-4e47-8a2b-13f5222deb5c",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"4245-76-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=4245-76-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=4245-76-5"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"610-029-6"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=610-029-6"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works