3-(3,4-dichlorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 83972
• Molecular Formular: C15H9Cl2NO3
• Molecular Mass: 322.14286
• Monoisotopic Mass: 320.99594851
• SMILES: [N+](=O)(c1ccccc1C(=O)/C=C/c1cc(c(cc1)Cl)Cl)[O-]
• Canonical SMILES: O=C(c1ccccc1[N+](=O)[O-])/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H9Cl2NO3/c16-12-7-5-10(9-13(12)17)6-8-15(19)11-3-1-2-4-14(11)18(20)21/h1-9H
• InChIKey: HPPIWTKQJMZDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
• Synonyms: 3-(3,4-dichlorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00174507
• PubChem SID: 162071088
• PubChem CID: 5709403

CALCULATED PROPERTIES

• Acid pKa: 15.46309
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0383987
• LogD (pH = 7.4): 5.0383987
• Log P: 5.0383987
• Molar Refractivity: 83.8113 cm^3
• Polarizability: 31.007145 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false