N-(4-chloro-3-nitrophenyl)morpholine-4-carboxamide

• ChemBase ID: 83091
• Molecular Formular: C11H12ClN3O4
• Molecular Mass: 285.68368
• Monoisotopic Mass: 285.05163356
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)N1CCOCC1)Cl)[O-]
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H12ClN3O4/c12-9-2-1-8(7-10(9)15(17)18)13-11(16)14-3-5-19-6-4-14/h1-2,7H,3-6H2,(H,13,16)
• InChIKey: UIVPRAHFRZYJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-nitrophenyl)morpholine-4-carboxamide
• IUPAC Traditional name: N-(4-chloro-3-nitrophenyl)morpholine-4-carboxamide
• Synonyms: N4-(4-chloro-3-nitrophenyl)morpholine-4-carboxamide

Database IDs

• MDL Number: MFCD00126343
• PubChem SID: 162070210
• PubChem CID: 2779581

CALCULATED PROPERTIES

• Acid pKa: 12.81072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6502912
• LogD (pH = 7.4): 1.6502895
• Log P: 1.6502912
• Molar Refractivity: 70.5951 cm^3
• Polarizability: 25.785826 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true