N-(2-cyano-3-nitrophenyl)acetamide

• ChemBase ID: 806409
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: CC(=O)Nc1c(c(ccc1)[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1c(cccc1[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C9H7N3O3/c1-6(13)11-8-3-2-4-9(12(14)15)7(8)5-10/h2-4H,1H3,(H,11,13)
• InChIKey: NXJRWCOJJBCFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyano-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-cyano-3-nitrophenyl)acetamide
• Synonyms: N-(2-CYANO-3-NITROPHENYL)ACETAMIDE

Database IDs

• CAS Number: 77326-60-4

CALCULATED PROPERTIES

• Acid pKa: 12.214574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0070364
• LogD (pH = 7.4): 1.0070302
• Log P: 1.0070366
• Molar Refractivity: 52.9631 cm^3
• Polarizability: 18.99953 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%