4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile

• ChemBase ID: 248072
• Molecular Formular: C12H11BrN2O
• Molecular Mass: 279.13254
• Monoisotopic Mass: 278.00547498
• SMILES: N1(C(=O)C(Br)CCC1)c1ccc(C#N)cc1
• Canonical SMILES: BrC1CCCN(C1=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C12H11BrN2O/c13-11-2-1-7-15(12(11)16)10-5-3-9(8-14)4-6-10/h3-6,11H,1-2,7H2
• InChIKey: OKHNIXFGUJHMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
• Synonyms: 4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD19678857
• PubChem SID: 164303982
• PubChem CID: 64210950

CALCULATED PROPERTIES

• Acid pKa: 19.063633
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2717113
• LogD (pH = 7.4): 2.2717113
• Log P: 2.2717113
• Molar Refractivity: 64.7815 cm^3
• Polarizability: 24.561207 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%