3-[(3-nitropyridin-2-yl)amino]propanenitrile

• ChemBase ID: 309845
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: [N+](=O)(c1c(nccc1)NCCC#N)[O-]
• Canonical SMILES: N#CCCNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8N4O2/c9-4-2-6-11-8-7(12(13)14)3-1-5-10-8/h1,3,5H,2,6H2,(H,10,11)
• InChIKey: KMGWUGWAZWGZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-nitropyridin-2-yl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3-nitropyridin-2-yl)amino]propanenitrile
• Synonyms: 3-[(3-nitro-2-pyridinyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD22575207

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.185737
• LogD (pH = 7.4): 1.1857381
• Log P: 1.1857382
• Molar Refractivity: 50.4922 cm^3
• Polarizability: 17.888239 Å^3
• Polar Surface Area: 91.85 Å^2