3-[(2-nitrophenyl)amino]propanenitrile

• ChemBase ID: 270063
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: [N+](=O)(c1c(NCCC#N)cccc1)[O-]
• Canonical SMILES: N#CCCNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,7H2
• InChIKey: ZQKFBSKOWZERDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-nitrophenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-nitrophenyl)amino]propanenitrile
• Synonyms: 3-[(2-nitrophenyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD11043170
• PubChem SID: 164325973
• PubChem CID: 12211585

CALCULATED PROPERTIES

• Acid pKa: 13.079996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.808953
• LogD (pH = 7.4): 1.808953
• Log P: 1.808953
• Molar Refractivity: 53.3398 cm^3
• Polarizability: 18.737413 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%