3-[(2-chloropyridin-3-yl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58365
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: C1CCC(=CC1=O)Nc1c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1NC1=CC(=O)CCC1
• InChI: InChI=1S/C11H11ClN2O/c12-11-10(5-2-6-13-11)14-8-3-1-4-9(15)7-8/h2,5-7,14H,1,3-4H2
• InChIKey: CEMPSRLOXQCZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloropyridin-3-yl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(2-chloropyridin-3-yl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(2-Chloropyridin-3-yl)amino]cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146478
• PubChem SID: 162063128
• PubChem CID: 11031471

CALCULATED PROPERTIES

• Acid pKa: 11.349813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7001101
• LogD (pH = 7.4): 1.7000684
• Log P: 1.7001147
• Molar Refractivity: 63.0867 cm^3
• Polarizability: 22.663095 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false