N'-[(1Z)-3-amino-1H-isoindol-1-ylidene]pyridine-4-carbohydrazide

• ChemBase ID: 229787
• Molecular Formular: C14H11N5O
• Molecular Mass: 265.27004
• Monoisotopic Mass: 265.09636
• SMILES: N1=C(c2c(/C/1=N/NC(=O)c1ccncc1)cccc2)N
• Canonical SMILES: O=C(c1ccncc1)N/N=C/1\N=C(c2c1cccc2)N
• InChI: InChI=1S/C14H11N5O/c15-12-10-3-1-2-4-11(10)13(17-12)18-19-14(20)9-5-7-16-8-6-9/h1-8H,(H,19,20)(H2,15,17,18)
• InChIKey: BWRFNJLSHRWTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-3-amino-1H-isoindol-1-ylidene]pyridine-4-carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-3-aminoisoindol-1-ylidene]pyridine-4-carbohydrazide
• Synonyms: Isonicotinic acid (3-amino-isoindol-1-ylidene)-hydrazide

Database IDs

• MDL Number: MFCD03479163
• PubChem SID: 164285697
• PubChem CID: 6909014

CALCULATED PROPERTIES

• Acid pKa: 9.755632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41935903
• LogD (pH = 7.4): 0.4012977
• Log P: 0.43716204
• Molar Refractivity: 74.9306 cm^3
• Polarizability: 27.377645 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%