1-(2,5-dichloro-4-nitrophenyl)-1H-pyrrole

• ChemBase ID: 79139
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: [N+](=O)(c1c(cc(c(c1)Cl)n1cccc1)Cl)[O-]
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(cc1n1cccc1)Cl
• InChI: InChI=1S/C10H6Cl2N2O2/c11-7-6-10(14(15)16)8(12)5-9(7)13-3-1-2-4-13/h1-6H
• InChIKey: AOWBNTITDQLWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichloro-4-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(2,5-dichloro-4-nitrophenyl)pyrrole
• Synonyms: 1-(2,5-dichloro-4-nitrophenyl)-1H-pyrrole

Database IDs

• CAS Number: 175135-54-3
• MDL Number: MFCD00067792
• PubChem SID: 162043902
• PubChem CID: 2774739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5514
• LogD (pH = 7.4): 3.5514
• Log P: 3.5514
• Molar Refractivity: 72.7447 cm^3
• Polarizability: 24.023556 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true