1-(4-methyl-2-nitrophenyl)-1H-pyrrole

• ChemBase ID: 42289
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1c(cc(c(c1)n1cccc1)[N+](=O)[O-])C
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])n1cccc1
• InChI: InChI=1S/C11H10N2O2/c1-9-4-5-10(11(8-9)13(14)15)12-6-2-3-7-12/h2-8H,1H3
• InChIKey: DFPKHCCZVFEALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-2-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-methyl-2-nitrophenyl)pyrrole; 1-(4-methyl-2-nitrophenyl)-1H-pyrrole
• Synonyms: 1-(4-Methyl-2-nitrophenyl)-1H-pyrrole

Database IDs

• CAS Number: 59194-20-6
• MDL Number: MFCD04109604
• PubChem SID: 162047052
• PubChem CID: 2803810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9826
• LogD (pH = 7.4): 2.9826
• Log P: 2.9826
• Molar Refractivity: 68.1763 cm^3
• Polarizability: 21.935665 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 58 °C; 55-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%