2-cyclopropanecarbonylaniline

• ChemBase ID: 797792
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(=O)(C1CC1)c1c(cccc1)N
• Canonical SMILES: O=C(c1ccccc1N)C1CC1
• InChI: InChI=1S/C10H11NO/c11-9-4-2-1-3-8(9)10(12)7-5-6-7/h1-4,7H,5-6,11H2
• InChIKey: HMOJKUDFFLOQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonylaniline
• IUPAC Traditional name: 2-cyclopropanecarbonylaniline
• Synonyms: (2-Amino-phenyl)-cyclopropyl-methanone

Database IDs

• CAS Number: 136832-46-7

CALCULATED PROPERTIES

• Acid pKa: 18.01854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1312997
• LogD (pH = 7.4): 2.1317577
• Log P: 2.1317637
• Molar Refractivity: 48.5604 cm^3
• Polarizability: 18.157938 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%