4-chloro-N-(3-hydroxyphenyl)-3-nitrobenzamide

• ChemBase ID: 310808
• Molecular Formular: C13H9ClN2O4
• Molecular Mass: 292.67456
• Monoisotopic Mass: 292.02508446
• SMILES: [N+](=O)(c1cc(C(=O)Nc2cc(O)ccc2)ccc1Cl)[O-]
• Canonical SMILES: Oc1cccc(c1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H9ClN2O4/c14-11-5-4-8(6-12(11)16(19)20)13(18)15-9-2-1-3-10(17)7-9/h1-7,17H,(H,15,18)
• InChIKey: VPAQNRRSTOJURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-hydroxyphenyl)-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N-(3-hydroxyphenyl)-3-nitrobenzamide
• Synonyms: 4-chloro-N-(3-hydroxyphenyl)-3-nitrobenzamide

Database IDs

• CAS Number: 416887-71-3
• MDL Number: MFCD01004921

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3053393
• LogD (pH = 7.4): 3.2858179
• Log P: 3.3055942
• Molar Refractivity: 74.6977 cm^3
• Polarizability: 27.406837 Å^3
• Polar Surface Area: 92.47 Å^2