2-[(propan-2-yl)amino]cyclohepta-2,4,6-trien-1-one

• ChemBase ID: 185763
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(c(=O)ccccc1)NC(C)C
• Canonical SMILES: CC(Nc1cccccc1=O)C
• InChI: InChI=1S/C10H13NO/c1-8(2)11-9-6-4-3-5-7-10(9)12/h3-8H,1-2H3,(H,11,12)
• InChIKey: FMWYXCHZBRHNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]cyclohepta-2,4,6-trien-1-one
• IUPAC Traditional name: 2-(isopropylamino)cyclohepta-2,4,6-trien-1-one

Database IDs

• PubChem SID: 164241673
• PubChem CID: 929131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6554347
• LogD (pH = 7.4): 1.6562691
• Log P: 1.6562797
• Molar Refractivity: 53.7185 cm^3
• Polarizability: 18.908947 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds