2-(1H-pyrrol-1-yl)benzohydrazide

• ChemBase ID: 27275
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(c(n2cccc2)cccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccccc1n1cccc1
• InChI: InChI=1S/C11H11N3O/c12-13-11(15)9-5-1-2-6-10(9)14-7-3-4-8-14/h1-8H,12H2,(H,13,15)
• InChIKey: ZPLLLYUFDQNKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)benzohydrazide
• IUPAC Traditional name: 2-(pyrrol-1-yl)benzohydrazide
• Synonyms: 2-(1H-Pyrrol-1-yl)benzohydrazide; 2-(1H-pyrrol-1-yl)benzene-1-carbohydrazide

Database IDs

• CAS Number: 31739-63-6
• MDL Number: MFCD00118998
• PubChem SID: 160990582
• PubChem CID: 727889

CALCULATED PROPERTIES

• Acid pKa: 14.87656
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4880326
• LogD (pH = 7.4): 1.4889177
• Log P: 1.488929
• Molar Refractivity: 69.3729 cm^3
• Polarizability: 22.573336 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%