2-(2-phenylhydrazin-1-ylidene)acetaldehyde

• ChemBase ID: 78889
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N(=C\C=O)/Nc1ccccc1
• Canonical SMILES: O=C/C=N/Nc1ccccc1
• InChI: InChI=1S/C8H8N2O/c11-7-6-9-10-8-4-2-1-3-5-8/h1-7,10H
• InChIKey: YJOTYSZYWLJWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylhydrazin-1-ylidene)acetaldehyde
• IUPAC Traditional name: 2-(2-phenylhydrazin-1-ylidene)acetaldehyde
• Synonyms: 2-(2-phenylhydrazono)acetaldehyde

Database IDs

• MDL Number: MFCD00116619
• PubChem SID: 162043652
• PubChem CID: 9582093

CALCULATED PROPERTIES

• Acid pKa: 14.330023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1107879
• LogD (pH = 7.4): 2.1111941
• Log P: 2.1112661
• Molar Refractivity: 44.2991 cm^3
• Polarizability: 15.940609 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true