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

• ChemBase ID: 252599
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: [N+](=O)(c1cc(C(=O)NC(C)C)ccc1Cl)[O-]
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C10H11ClN2O3/c1-6(2)12-10(14)7-3-4-8(11)9(5-7)13(15)16/h3-6H,1-2H3,(H,12,14)
• InChIKey: VJCNHNOAONXMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-chloro-N-isopropyl-3-nitrobenzamide
• Synonyms: 4-chloro-N-isopropyl-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01182366
• PubChem SID: 164308509
• PubChem CID: 795733

CALCULATED PROPERTIES

• Acid pKa: 13.90565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3649738
• LogD (pH = 7.4): 2.3649738
• Log P: 2.364974
• Molar Refractivity: 61.33 cm^3
• Polarizability: 22.563848 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%