2-(Nitromethylene)imidazolidine

HCID 3014763

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Basic information

CAS: 13623-98-8
Standard SMILES: O=[N+]([O-])C=C1NCCN1
InChIKey: OHXNZFJZRFHBLX-UHFFFAOYSA-N
Molecular formula: C4H7N3O2
Average molar mass: 129.12 g/mol
Monoisotopic mass: 129.05382646

Overview

Aromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (T10)

Names & identifiers

Preferred name: 2-(Nitromethylene)imidazolidine
IUPAC: 2-(nitromethylidene)imidazolidine

Names & synonyms

2-(Nitromethylene)imidazolidine2-(nitromethylidene)imidazolidineImidazolidine, 2-(nitromethylene)-DTXSID501597392-{nitromethylene}imidazolidineRefChem:254449DTXCID008223013623-98-8MFCD056707132-NitromethyleneimidazolidineNitromethyleneimidazolidinenitromethylene imidazolidine

Show more names

SCHEMBL2069003CHEMBL2251224OHXNZFJZRFHBLX-UHFFFAOYSA-NAKOS006347236AKOS015994327NS00126570H66337AP-782/41885229

Database identifiers

CAS: 13623-98-8
PubChem CID: 3014763
DTXSID: DTXSID50159739
ChEMBL: CHEMBL2251224
Nikkaji: J329.722E

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 69.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 140

Safety & regulation

Toxicology

Health EffectsNitromethylenes are neurotoxic. (T10)

Toxicity SummaryActs as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (T10)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).