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

• ChemBase ID: 91128
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: N(c1cc(c(cc1)C)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)5-9(6)11(13)14/h3-5H,1-2H3,(H,10,12)
• InChIKey: XYTSBFSNPUGBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(4-methyl-3-nitrophenyl)acetamide
• Synonyms: N-(4-Methyl-3-nitrophenyl)acetamide; 4'-Methyl-3'-nitroacetanilide

Database IDs

• CAS Number: 2719-14-4
• MDL Number: MFCD00024277
• PubChem SID: 162077832
• PubChem CID: 73133

CALCULATED PROPERTIES

• Acid pKa: 14.032237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6643617
• LogD (pH = 7.4): 1.6643617
• Log P: 1.6643617
• Molar Refractivity: 53.2869 cm^3
• Polarizability: 18.88624 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant