4-chloro-N-cyclopropyl-3-nitrobenzamide

• ChemBase ID: 252694
• Molecular Formular: C10H9ClN2O3
• Molecular Mass: 240.64306
• Monoisotopic Mass: 240.03016984
• SMILES: [N+](=O)(c1cc(C(=O)NC2CC2)ccc1Cl)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)NC1CC1
• InChI: InChI=1S/C10H9ClN2O3/c11-8-4-1-6(5-9(8)13(15)16)10(14)12-7-2-3-7/h1,4-5,7H,2-3H2,(H,12,14)
• InChIKey: ZUWRELJOMFUPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-cyclopropyl-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N-cyclopropyl-3-nitrobenzamide
• Synonyms: 4-chloro-N-cyclopropyl-3-nitrobenzamide

Database IDs

• CAS Number: 90797-58-3
• MDL Number: MFCD02640862
• PubChem SID: 164308604
• PubChem CID: 881839

CALCULATED PROPERTIES

• Acid pKa: 13.897982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0571554
• LogD (pH = 7.4): 2.0571554
• Log P: 2.0571556
• Molar Refractivity: 59.3738 cm^3
• Polarizability: 21.860336 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%