3-nitro-N-(propan-2-yl)benzamide

• ChemBase ID: 292137
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: O=C(NC(C)C)c1cccc([N+](=O)[O-])c1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H12N2O3/c1-7(2)11-10(13)8-4-3-5-9(6-8)12(14)15/h3-7H,1-2H3,(H,11,13)
• InChIKey: LAZHBIZCDHGGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-isopropyl-3-nitrobenzamide
• Synonyms: N-Isopropyl-3-nitrobenzamide

Database IDs

• CAS Number: 50445-53-9
• MDL Number: MFCD00458988
• PubChem SID: 180677668
• PubChem CID: 347742

CALCULATED PROPERTIES

• Acid pKa: 13.756767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7609292
• LogD (pH = 7.4): 1.7609292
• Log P: 1.7609293
• Molar Refractivity: 55.521 cm^3
• Polarizability: 20.589632 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%