2-chloro-N-cyclopropyl-5-nitrobenzamide

• ChemBase ID: 258755
• Molecular Formular: C10H9ClN2O3
• Molecular Mass: 240.64306
• Monoisotopic Mass: 240.03016984
• SMILES: c1(C(=O)NC2CC2)cc([N+](=O)[O-])ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)[N+](=O)[O-])NC1CC1
• InChI: InChI=1S/C10H9ClN2O3/c11-9-4-3-7(13(15)16)5-8(9)10(14)12-6-1-2-6/h3-6H,1-2H2,(H,12,14)
• InChIKey: ZMZVYACIWILHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropyl-5-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-cyclopropyl-5-nitrobenzamide
• Synonyms: 2-chloro-N-cyclopropyl-5-nitrobenzamide

Database IDs

• MDL Number: MFCD03367842
• PubChem SID: 164314665
• PubChem CID: 898156

CALCULATED PROPERTIES

• Acid pKa: 12.762339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0571554
• LogD (pH = 7.4): 2.057154
• Log P: 2.0571556
• Molar Refractivity: 59.3738 cm^3
• Polarizability: 21.845722 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.292

Product Information

• Purity: 95%