2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrole

• ChemBase ID: 15960
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c(ccc1C)C)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)n1c(C)ccc1C
• InChI: InChI=1S/C12H12N2O2/c1-9-6-7-10(2)13(9)11-4-3-5-12(8-11)14(15)16/h3-8H,1-2H3
• InChIKey: KGSYQKFMWVMRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-1-(3-nitrophenyl)pyrrole
• Synonyms: 1-(3-Nitrophenyl)-2,5-dimethylpyrrole

Database IDs

• CAS Number: 32570-23-3
• MDL Number: MFCD00033567
• PubChem SID: 160979267
• PubChem CID: 2801654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5444
• LogD (pH = 7.4): 2.5444
• Log P: 2.5444
• Molar Refractivity: 73.4345 cm^3
• Polarizability: 23.690641 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%