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

• ChemBase ID: 190922
• Molecular Formular: C10H13Cl2NO3
• Molecular Mass: 266.12112
• Monoisotopic Mass: 265.02724864
• SMILES: C1(C(=C(C(=O)C1(Cl)CC=C)Cl)N)(OC)OC
• Canonical SMILES: C=CCC1(Cl)C(=O)C(=C(C1(OC)OC)N)Cl
• InChI: InChI=1S/C10H13Cl2NO3/c1-4-5-9(12)8(14)6(11)7(13)10(9,15-2)16-3/h4H,1,5,13H2,2-3H3
• InChIKey: YXLOQWDRMYYQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246832
• PubChem CID: 3071893

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8792546
• LogD (pH = 7.4): 1.8793402
• Log P: 1.8793414
• Molar Refractivity: 63.6836 cm^3
• Polarizability: 24.351542 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds