3-chloro-4-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 124609
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1(c2c(cc(cc2)N)Cl)cccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)n1cccc1
• InChI: InChI=1S/C10H9ClN2/c11-9-7-8(12)3-4-10(9)13-5-1-2-6-13/h1-7H,12H2
• InChIKey: AGOZLKLLISCKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(pyrrol-1-yl)aniline
• Synonyms: 3-chloro-4-(1H-pyrrol-1-yl)aniline

Database IDs

• PubChem SID: 162218962
• PubChem CID: 13768626

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2142837
• LogD (pH = 7.4): 2.2954605
• Log P: 2.2966
• Molar Refractivity: 65.3156 cm^3
• Polarizability: 21.31975 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true