4-(2-chloropropanoyl)-3,3-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 251758
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: N1(C(C(=O)Nc2c1cccc2)(C)C)C(=O)C(Cl)C
• Canonical SMILES: O=C(N1c2ccccc2NC(=O)C1(C)C)C(Cl)C
• InChI: InChI=1S/C13H15ClN2O2/c1-8(14)11(17)16-10-7-5-4-6-9(10)15-12(18)13(16,2)3/h4-8H,1-3H3,(H,15,18)
• InChIKey: KZQJRLJQZBOKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropropanoyl)-3,3-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-(2-chloropropanoyl)-3,3-dimethyl-1H-quinoxalin-2-one
• Synonyms: 4-(2-chloropropanoyl)-3,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD08261043
• PubChem SID: 164307668
• PubChem CID: 16227006

CALCULATED PROPERTIES

• Acid pKa: 12.117019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1216998
• LogD (pH = 7.4): 2.121692
• Log P: 2.1216998
• Molar Refractivity: 70.7951 cm^3
• Polarizability: 26.741539 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%