N-cyclopropyl-4-formylbenzamide

• ChemBase ID: 254682
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C(=O)(NC1CC1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C11H11NO2/c13-7-8-1-3-9(4-2-8)11(14)12-10-5-6-10/h1-4,7,10H,5-6H2,(H,12,14)
• InChIKey: BBBUUEDBJUBFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-formylbenzamide
• IUPAC Traditional name: N-cyclopropyl-4-formylbenzamide
• Synonyms: N-cyclopropyl-4-formylbenzamide

Database IDs

• MDL Number: MFCD09863336
• PubChem SID: 164310592
• PubChem CID: 28818865

CALCULATED PROPERTIES

• Acid pKa: 14.526961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2256289
• LogD (pH = 7.4): 1.225629
• Log P: 1.2256291
• Molar Refractivity: 53.8283 cm^3
• Polarizability: 19.854593 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.126

Product Information

• Purity: 95%