3-amino-2-nitrobenzonitrile

• ChemBase ID: 289652
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: Nc1cccc(C#N)c1[N+](=O)[O-]
• Canonical SMILES: N#Cc1cccc(c1[N+](=O)[O-])N
• InChI: InChI=1S/C7H5N3O2/c8-4-5-2-1-3-6(9)7(5)10(11)12/h1-3H,9H2
• InChIKey: VVLXEASYKMQILM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-nitrobenzonitrile
• IUPAC Traditional name: 3-amino-2-nitrobenzonitrile
• Synonyms: 3-Amino-2-nitrobenzonitrile

Database IDs

• CAS Number: 408502-45-4
• PubChem SID: 180675183
• PubChem CID: 23019765

CALCULATED PROPERTIES

• Acid pKa: 13.981096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5904002
• LogD (pH = 7.4): 1.5904002
• Log P: 1.5904002
• Molar Refractivity: 42.8005 cm^3
• Polarizability: 15.227785 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%