3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enehydrazide

• ChemBase ID: 79331
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: O=C(/C=C/c1c(c(c(cc1)OC)OC)Cl)NN
• Canonical SMILES: COc1c(Cl)c(/C=C/C(=O)NN)ccc1OC
• InChI: InChI=1S/C11H13ClN2O3/c1-16-8-5-3-7(4-6-9(15)14-13)10(12)11(8)17-2/h3-6H,13H2,1-2H3,(H,14,15)
• InChIKey: XDUQFMKRVAWHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enehydrazide
• IUPAC Traditional name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enehydrazide
• Synonyms: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enohydrazide

Database IDs

• CAS Number: 175135-99-6
• MDL Number: MFCD00084950
• PubChem SID: 162044094
• PubChem CID: 5708527

CALCULATED PROPERTIES

• Acid pKa: 11.784785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3186723
• LogD (pH = 7.4): 1.32132
• Log P: 1.3213701
• Molar Refractivity: 67.0974 cm^3
• Polarizability: 25.298685 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true