3-bromo-N-cyclopentyl-5-nitrobenzamide

• ChemBase ID: 75520
• Molecular Formular: C12H13BrN2O3
• Molecular Mass: 313.14722
• Monoisotopic Mass: 312.01095429
• SMILES: Brc1cc(cc(c1)C(=O)NC1CCCC1)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(cc(c1)[N+](=O)[O-])C(=O)NC1CCCC1
• InChI: InChI=1S/C12H13BrN2O3/c13-9-5-8(6-11(7-9)15(17)18)12(16)14-10-3-1-2-4-10/h5-7,10H,1-4H2,(H,14,16)
• InChIKey: LBQLJGUFWGRRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cyclopentyl-5-nitrobenzamide
• IUPAC Traditional name: 3-bromo-N-cyclopentyl-5-nitrobenzamide
• Synonyms: 3-Bromo-N-cyclopentyl-5-nitrobenzamide; 3-Bromo-N-cyclopentyl-5-nitrobenzamide 97%

Database IDs

• CAS Number: 941294-18-4
• MDL Number: MFCD09475860
• PubChem SID: 162040438
• PubChem CID: 26369862

CALCULATED PROPERTIES

• Acid pKa: 13.426836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1110008
• LogD (pH = 7.4): 3.1110005
• Log P: 3.1110008
• Molar Refractivity: 70.3896 cm^3
• Polarizability: 26.462084 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irriant

Product Information

• Purity: 95+%