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

• ChemBase ID: 229788
• Molecular Formular: C14H11N5O
• Molecular Mass: 265.27004
• Monoisotopic Mass: 265.09636
• SMILES: N1=C(c2c(/C/1=N/NC(=O)c1cnccc1)cccc2)N
• Canonical SMILES: O=C(c1cccnc1)N/N=C/1\N=C(c2c1cccc2)N
• InChI: InChI=1S/C14H11N5O/c15-12-10-5-1-2-6-11(10)13(17-12)18-19-14(20)9-4-3-7-16-8-9/h1-8H,(H,19,20)(H2,15,17,18)
• InChIKey: LLJLTGLKOZEJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03480250
• PubChem SID: 164285698
• PubChem CID: 6864415

CALCULATED PROPERTIES

• Acid pKa: 9.564836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.42174357
• LogD (pH = 7.4): 0.4004675
• Log P: 0.43716204
• Molar Refractivity: 74.9306 cm^3
• Polarizability: 27.377972 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%