N'-[(1Z)-3-amino-1H-isoindol-1-ylidene]benzohydrazide

• ChemBase ID: 229786
• Molecular Formular: C15H12N4O
• Molecular Mass: 264.28198
• Monoisotopic Mass: 264.10111102
• SMILES: N1=C(c2c(/C/1=N/NC(=O)c1ccccc1)cccc2)N
• Canonical SMILES: O=C(c1ccccc1)N/N=C/1\N=C(c2c1cccc2)N
• InChI: InChI=1S/C15H12N4O/c16-13-11-8-4-5-9-12(11)14(17-13)18-19-15(20)10-6-2-1-3-7-10/h1-9H,(H,19,20)(H2,16,17,18)
• InChIKey: KDNIWGFHYGGNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-3-amino-1H-isoindol-1-ylidene]benzohydrazide
• IUPAC Traditional name: N'-[(1Z)-3-aminoisoindol-1-ylidene]benzohydrazide
• Synonyms: Benzoic acid (3-amino-isoindol-1-ylidene)-hydrazide

Database IDs

• MDL Number: MFCD03479165
• PubChem SID: 164285696
• PubChem CID: 5398919

CALCULATED PROPERTIES

• Acid pKa: 10.48336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7994139
• LogD (pH = 7.4): 1.6201748
• Log P: 1.6548345
• Molar Refractivity: 77.0875 cm^3
• Polarizability: 28.263357 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%