2,5-dichloro-4,4-dimethoxy-3-(methylamino)-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

• ChemBase ID: 190804
• Molecular Formular: C11H15Cl2NO3
• Molecular Mass: 280.1477
• Monoisotopic Mass: 279.04289871
• SMILES: C1(C(=C(C(=O)C1(Cl)CC=C)Cl)NC)(OC)OC
• Canonical SMILES: C=CCC1(Cl)C(=O)C(=C(C1(OC)OC)NC)Cl
• InChI: InChI=1S/C11H15Cl2NO3/c1-5-6-10(13)9(15)7(12)8(14-2)11(10,16-3)17-4/h5,14H,1,6H2,2-4H3
• InChIKey: SDZGHBDITQUNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4,4-dimethoxy-3-(methylamino)-5-(prop-2-en-1-yl)cyclopent-2-en-1-one
• IUPAC Traditional name: 2,5-dichloro-4,4-dimethoxy-3-(methylamino)-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

Database IDs

• PubChem SID: 164246714
• PubChem CID: 4308964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3119216
• LogD (pH = 7.4): 2.3119216
• Log P: 2.3119216
• Molar Refractivity: 68.4582 cm^3
• Polarizability: 26.171026 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds