N'-[(1Z)-3-amino-1H-isoindol-1-ylidene]furan-2-carbohydrazide

• ChemBase ID: 229789
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: N1=C(c2c(/C/1=N/NC(=O)c1occc1)cccc2)N
• Canonical SMILES: O=C(c1ccco1)N/N=C/1\N=C(c2c1cccc2)N
• InChI: InChI=1S/C13H10N4O2/c14-11-8-4-1-2-5-9(8)12(15-11)16-17-13(18)10-6-3-7-19-10/h1-7H,(H,17,18)(H2,14,15,16)
• InChIKey: PNHIWNNYNOINOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-3-amino-1H-isoindol-1-ylidene]furan-2-carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-3-aminoisoindol-1-ylidene]furan-2-carbohydrazide
• Synonyms: Furan-2-carboxylic acid (3-amino-isoindol-1-ylidene)-hydrazide

Database IDs

• MDL Number: MFCD06660634
• PubChem SID: 164285699
• PubChem CID: 9688006

CALCULATED PROPERTIES

• Acid pKa: 10.788919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1369944
• LogD (pH = 7.4): 0.6808729
• Log P: 0.7150811
• Molar Refractivity: 69.4784 cm^3
• Polarizability: 25.17716 Å^3
• Polar Surface Area: 92.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%