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

• ChemBase ID: 262245
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c2ccc(C(=O)N)cc2)cccc1
• Canonical SMILES: NC(=O)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C11H10N2O/c12-11(14)9-3-5-10(6-4-9)13-7-1-2-8-13/h1-8H,(H2,12,14)
• InChIKey: RUVGWFCTTWSCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01579710
• PubChem SID: 164318155
• PubChem CID: 1516177

CALCULATED PROPERTIES

• Acid pKa: 15.149225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2128998
• LogD (pH = 7.4): 1.2129
• Log P: 1.2129
• Molar Refractivity: 64.8888 cm^3
• Polarizability: 21.146751 Å^3
• Polar Surface Area: 48.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%