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

• ChemBase ID: 84778
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: n1(c2cc(c(cc2Cl)[N+](=O)[O-])Cl)c(ccc1C)C
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(cc1n1c(C)ccc1C)Cl
• InChI: InChI=1S/C12H10Cl2N2O2/c1-7-3-4-8(2)15(7)11-5-10(14)12(16(17)18)6-9(11)13/h3-6H,1-2H3
• InChIKey: MLHGSKCNJTXMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01570806
• PubChem SID: 162071894
• PubChem CID: 2794917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5804
• LogD (pH = 7.4): 3.5804
• Log P: 3.5804
• Molar Refractivity: 83.0441 cm^3
• Polarizability: 27.53167 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true