2,4-dichloro-5-(diethylamino)-2-(prop-2-en-1-yl)cyclopent-4-ene-1,3-dione

• ChemBase ID: 191206
• Molecular Formular: C12H15Cl2NO2
• Molecular Mass: 276.159
• Monoisotopic Mass: 275.04798409
• SMILES: C1(=C(C(=O)C(C1=O)(Cl)CC=C)N(CC)CC)Cl
• Canonical SMILES: C=CCC1(Cl)C(=O)C(=C(C1=O)Cl)N(CC)CC
• InChI: InChI=1S/C12H15Cl2NO2/c1-4-7-12(14)10(16)8(13)9(11(12)17)15(5-2)6-3/h4H,1,5-7H2,2-3H3
• InChIKey: YBNRJOLTWBCDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(diethylamino)-2-(prop-2-en-1-yl)cyclopent-4-ene-1,3-dione
• IUPAC Traditional name: 2,4-dichloro-5-(diethylamino)-2-(prop-2-en-1-yl)cyclopent-4-ene-1,3-dione

Database IDs

• PubChem SID: 164247116
• PubChem CID: 3746240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2315707
• LogD (pH = 7.4): 3.2315712
• Log P: 3.2315712
• Molar Refractivity: 71.6639 cm^3
• Polarizability: 26.645767 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds