2-(methylamino)cyclohepta-2,4,6-trien-1-one

• ChemBase ID: 185895
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1(c(=O)ccccc1)NC
• Canonical SMILES: CNc1cccccc1=O
• InChI: InChI=1S/C8H9NO/c1-9-7-5-3-2-4-6-8(7)10/h2-6H,1H3,(H,9,10)
• InChIKey: TXBMDOHFGIBHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)cyclohepta-2,4,6-trien-1-one
• IUPAC Traditional name: 2-(methylamino)cyclohepta-2,4,6-trien-1-one

Database IDs

• PubChem SID: 164241805
• PubChem CID: 929178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8823059
• LogD (pH = 7.4): 0.8828893
• Log P: 0.8828967
• Molar Refractivity: 44.5511 cm^3
• Polarizability: 15.220484 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds