N-(4-nitrophenyl)ethanimidic acid

• ChemBase ID: 104418
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C/C(=N/c1ccc(cc1)[N+](=O)[O-])/O
• Canonical SMILES: C/C(=N/c1ccc(cc1)[N+](=O)[O-])/O
• InChI: InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)
• InChIKey: NQRLPDFELNCFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)ethanimidic acid
• IUPAC Traditional name: N-(4-nitrophenyl)ethanimidic acid
• Synonyms: 4'-NITROACETANILIDE

Database IDs

• CAS Number: 104-04-1
• PubChem SID: 162091538
• PubChem CID: 7691

CALCULATED PROPERTIES

• Acid pKa: 6.369706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.823401
• LogD (pH = 7.4): 0.8107356
• Log P: 1.878397
• Molar Refractivity: 49.0008 cm^3
• Polarizability: 17.081047 Å^3
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true