N-(2-carbamoylphenyl)-4-chloro-3-nitrobenzamide

• ChemBase ID: 39914
• Molecular Formular: C14H10ClN3O4
• Molecular Mass: 319.6999
• Monoisotopic Mass: 319.0359835
• SMILES: c1cc(c(cc1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C(=O)N
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C14H10ClN3O4/c15-10-6-5-8(7-12(10)18(21)22)14(20)17-11-4-2-1-3-9(11)13(16)19/h1-7H,(H2,16,19)(H,17,20)
• InChIKey: JSVSBECJGHAOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-carbamoylphenyl)-4-chloro-3-nitrobenzamide
• IUPAC Traditional name: N-(2-carbamoylphenyl)-4-chloro-3-nitrobenzamide
• Synonyms: N-[2-(Aminocarbonyl)phenyl]-4-chloro-3-nitrobenzenecarboxamide; N-[2-(Aminocarbonyl)phenyl]-4-chloro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00495266
• PubChem SID: 161003221
• PubChem CID: 819657

CALCULATED PROPERTIES

• Acid pKa: 10.218615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1097918
• LogD (pH = 7.4): 3.109174
• Log P: 3.1097999
• Molar Refractivity: 82.7994 cm^3
• Polarizability: 29.665594 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 272 °C; 271-272°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%