N-cyclopropyl-4-nitrobenzamide

• ChemBase ID: 292118
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: O=C(NC1CC1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])NC1CC1
• InChI: InChI=1S/C10H10N2O3/c13-10(11-8-3-4-8)7-1-5-9(6-2-7)12(14)15/h1-2,5-6,8H,3-4H2,(H,11,13)
• InChIKey: HPXHDFCHLKARTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-nitrobenzamide
• IUPAC Traditional name: N-cyclopropyl-4-nitrobenzamide
• Synonyms: N-Cyclopropyl-4-nitrobenzamide

Database IDs

• CAS Number: 88229-21-4
• MDL Number: MFCD02091503
• PubChem SID: 180677649
• PubChem CID: 881880

CALCULATED PROPERTIES

• Acid pKa: 13.808752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4531108
• LogD (pH = 7.4): 1.4531107
• Log P: 1.4531109
• Molar Refractivity: 53.5648 cm^3
• Polarizability: 19.878895 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%