3-[(2-chloropyridin-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 58369
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: C1C(CC(=CC1=O)Nc1c(nccc1)Cl)(C)C
• Canonical SMILES: O=C1C=C(CC(C1)(C)C)Nc1cccnc1Cl
• InChI: InChI=1S/C13H15ClN2O/c1-13(2)7-9(6-10(17)8-13)16-11-4-3-5-15-12(11)14/h3-6,16H,7-8H2,1-2H3
• InChIKey: HOEHDMJRGXLUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloropyridin-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(2-chloropyridin-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-[(2-Chloropyridin-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146481
• PubChem SID: 162063132
• PubChem CID: 45033000

CALCULATED PROPERTIES

• Acid pKa: 11.318862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2871764
• LogD (pH = 7.4): 2.287131
• Log P: 2.287181
• Molar Refractivity: 72.1104 cm^3
• Polarizability: 26.336344 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