6-chloro-N-(3-nitrophenyl)hexanamide

• ChemBase ID: 81213
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: [N+](=O)(c1cccc(c1)NC(=O)CCCCCCl)[O-]
• Canonical SMILES: ClCCCCCC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15ClN2O3/c13-8-3-1-2-7-12(16)14-10-5-4-6-11(9-10)15(17)18/h4-6,9H,1-3,7-8H2,(H,14,16)
• InChIKey: HVWMGZCXIAUUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-nitrophenyl)hexanamide
• IUPAC Traditional name: 6-chloro-N-(3-nitrophenyl)hexanamide
• Synonyms: N1-(3-nitrophenyl)-6-chlorohexanamide

Database IDs

• MDL Number: MFCD00120842
• PubChem SID: 162068332
• PubChem CID: 2777067

CALCULATED PROPERTIES

• Acid pKa: 13.555544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1030955
• LogD (pH = 7.4): 3.103095
• Log P: 3.1030955
• Molar Refractivity: 71.6553 cm^3
• Polarizability: 26.3238 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true