4-(1H-pyrrol-1-yl)benzohydrazide

• ChemBase ID: 27272
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1(c2ccc(C(=O)NN)cc2)cccc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C11H11N3O/c12-13-11(15)9-3-5-10(6-4-9)14-7-1-2-8-14/h1-8H,12H2,(H,13,15)
• InChIKey: GPXSNEVNUORJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)benzohydrazide
• IUPAC Traditional name: 4-(pyrrol-1-yl)benzohydrazide
• Synonyms: 4-(1H-Pyrrol-1-yl)benzohydrazide

Database IDs

• CAS Number: 112575-84-5
• MDL Number: MFCD02194575
• PubChem SID: 160990579
• PubChem CID: 3862108

CALCULATED PROPERTIES

• Acid pKa: 15.034855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.487895
• LogD (pH = 7.4): 1.488916
• Log P: 1.488929
• Molar Refractivity: 69.3729 cm^3
• Polarizability: 22.568071 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