4-[2-(4-chlorophenyl)hydrazin-1-ylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 81307
• Molecular Formular: C15H9ClN2O3
• Molecular Mass: 300.69656
• Monoisotopic Mass: 300.03016984
• SMILES: O1C(=O)/C(=N\Nc2ccc(cc2)Cl)/c2ccccc2C1=O
• Canonical SMILES: Clc1ccc(cc1)N/N=C/1\C(=O)OC(=O)c2c1cccc2
• InChI: InChI=1S/C15H9ClN2O3/c16-9-5-7-10(8-6-9)17-18-13-11-3-1-2-4-12(11)14(19)21-15(13)20/h1-8,17H
• InChIKey: KMHIUYDAEVHZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)hydrazin-1-ylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)hydrazin-1-ylidene]-2-benzopyran-1,3-dione
• Synonyms: 1H-2-benzopyran-1,3,4-trione 4-[N-(4-chlorophenyl)hydrazone]

Database IDs

• MDL Number: MFCD00138602
• PubChem SID: 162068426
• PubChem CID: 6110553

CALCULATED PROPERTIES

• Acid pKa: 12.335523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.234484
• LogD (pH = 7.4): 4.23448
• Log P: 4.234485
• Molar Refractivity: 78.849 cm^3
• Polarizability: 29.270983 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true