3-bromo-N-cyclopentylbenzamide

• ChemBase ID: 75768
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N(C1CCCC1)C(=O)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C12H14BrNO/c13-10-5-3-4-9(8-10)12(15)14-11-6-1-2-7-11/h3-5,8,11H,1-2,6-7H2,(H,14,15)
• InChIKey: AEACXKKLFRTGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cyclopentylbenzamide
• IUPAC Traditional name: 3-bromo-N-cyclopentylbenzamide
• Synonyms: 3-Bromo-N-cyclopentylbenzamide

Database IDs

• CAS Number: 349405-34-1
• MDL Number: MFCD00751460
• PubChem SID: 162040686
• PubChem CID: 2303722

CALCULATED PROPERTIES

• Acid pKa: 14.759262
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1710155
• LogD (pH = 7.4): 3.1710167
• Log P: 3.1710167
• Molar Refractivity: 64.0691 cm^3
• Polarizability: 24.411482 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant