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

• ChemBase ID: 15959
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c(ccc1C)C)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(n1c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H12N2O2/c1-9-3-4-10(2)13(9)11-5-7-12(8-6-11)14(15)16/h3-8H,1-2H3
• InChIKey: JXJRCFOGAIXRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-1-(4-nitrophenyl)pyrrole
• Synonyms: 1-(4-Nitrophenyl)-2,5-dimethylpyrrole; 2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole; 2,5-二甲基-1-(4-硝基苯基)-1H-吡咯

Database IDs

• CAS Number: 5044-22-4
• MDL Number: MFCD00085038
• PubChem SID: 160979266
• PubChem CID: 459085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2738712
• LogD (pH = 7.4): 3.2738712
• Log P: 3.2738712
• Molar Refractivity: 72.4303 cm^3
• Polarizability: 23.69066 Å^3
• Polar Surface Area: 48.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%