3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanenitrile

• ChemBase ID: 22449
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: c1(nc(n(c1)CCC#N)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C)CCC#N
• InChI: InChI=1S/C7H8N4O2/c1-6-9-7(11(12)13)5-10(6)4-2-3-8/h5H,2,4H2,1H3
• InChIKey: DXHSGLFIHQQUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-methyl-4-nitroimidazol-1-yl)propanenitrile
• Synonyms: 3-(2-Methyl-4-nitroimidazol-1-yl)propionitrile; 1-(2-Cyanoethyl)-2-methyl-4-nitroimidazole; 3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propionitrile; 3-(2-甲基-4-硝基-1H-咪唑-1-基)丙腈

Database IDs

• CAS Number: 89128-08-5
• MDL Number: MFCD00134458
• PubChem SID: 160985756
• PubChem CID: 319755

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50890243
• LogD (pH = 7.4): 0.5089032
• Log P: 0.5089032
• Molar Refractivity: 44.7475 cm^3
• Polarizability: 16.282286 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%