4-chloro-2-(1H-pyrrole-2-carbonyl)aniline

• ChemBase ID: 242981
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(C(=O)c2[nH]ccc2)c(ccc(c1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1[nH]ccc1)N
• InChI: InChI=1S/C11H9ClN2O/c12-7-3-4-9(13)8(6-7)11(15)10-2-1-5-14-10/h1-6,14H,13H2
• InChIKey: GUAGHTDLIMFQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1H-pyrrole-2-carbonyl)aniline
• IUPAC Traditional name: 4-chloro-2-(1H-pyrrole-2-carbonyl)aniline
• Synonyms: 4-chloro-2-(1H-pyrrole-2-carbonyl)aniline

Database IDs

• MDL Number: MFCD00191729
• PubChem SID: 164298891
• PubChem CID: 284707

CALCULATED PROPERTIES

• Acid pKa: 13.914133
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.857523
• LogD (pH = 7.4): 2.8576016
• Log P: 2.8576028
• Molar Refractivity: 60.775 cm^3
• Polarizability: 22.687681 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.685

Product Information

• Purity: 95%