N-(4-amino-3-nitrophenyl)acetamide

• ChemBase ID: 88473
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: Nc1c(cc(cc1)NC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H9N3O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,9H2,1H3,(H,10,12)
• InChIKey: MGVDUDAXURKVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(4-amino-3-nitrophenyl)acetamide
• Synonyms: N-(4-Amino-3-nitrophenyl)acetamide; 4-(Acetylamino)-2-nitroaniline; 4-Acetamido-2-nitroaniline; N1-Acetyl-3-nitrobenzene-1,4-diamine; 4'-Amino-3'-nitroacetanilide

Database IDs

• CAS Number: 6086-29-9
• MDL Number: MFCD00035890
• PubChem SID: 162075421
• PubChem CID: 4563031

CALCULATED PROPERTIES

• Acid pKa: 14.964946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97201395
• LogD (pH = 7.4): 0.9720144
• Log P: 0.9720144
• Molar Refractivity: 52.9461 cm^3
• Polarizability: 18.300312 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-228°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon