1-(2-methyl-5-nitrophenyl)-1H-pyrrole

• ChemBase ID: 42290
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1c(cc(c(c1)C)n1cccc1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1n1cccc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N2O2/c1-9-4-5-10(13(14)15)8-11(9)12-6-2-3-7-12/h2-8H,1H3
• InChIKey: FJBOAUNBXJQBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-5-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(2-methyl-5-nitrophenyl)pyrrole
• Synonyms: 1-(2-Methyl-5-nitrophenyl)-1H-pyrrole

Database IDs

• CAS Number: 94009-16-2
• MDL Number: MFCD02665237
• PubChem SID: 162047053
• PubChem CID: 13354160

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: 21.92742 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118 - 120 °C @ 0.05mBar

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%