1-(2-methyl-3-nitrophenyl)-1H-pyrrole

• ChemBase ID: 39695
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1ccc(c(c1[N+](=O)[O-])C)n1cccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)n1cccc1
• InChI: InChI=1S/C11H10N2O2/c1-9-10(12-7-2-3-8-12)5-4-6-11(9)13(14)15/h2-8H,1H3
• InChIKey: ZXAGPRVGBUFYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-3-nitrophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(2-methyl-3-nitrophenyl)pyrrole
• Synonyms: 1-(2-Methyl-3-nitrophenyl)-1H-pyrrole

Database IDs

• CAS Number: 52414-57-0
• MDL Number: MFCD02665235
• PubChem SID: 161003002
• PubChem CID: 892535

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: 21.92876 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%