2-amino-6-nitrobenzonitrile

• ChemBase ID: 806408
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(c(cccc1[N+](=O)[O-])N)C#N
• Canonical SMILES: N#Cc1c(N)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,9H2
• InChIKey: FEEQTCIVZQOKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-nitrobenzonitrile
• IUPAC Traditional name: 2-amino-6-nitrobenzonitrile
• Synonyms: 2-AMINO-6-NITROBENZONITRILE

Database IDs

• CAS Number: 63365-23-1

CALCULATED PROPERTIES

• Acid pKa: 17.67302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94039744
• LogD (pH = 7.4): 0.9404002
• Log P: 0.94040024
• Molar Refractivity: 42.8005 cm^3
• Polarizability: 15.226914 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%