1-methyl-4-nitro-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 804729
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: n1(c(cc(c1)[N+](=O)[O-])C=O)C
• Canonical SMILES: O=Cc1cc(cn1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O3/c1-7-3-5(8(10)11)2-6(7)4-9/h2-4H,1H3
• InChIKey: XGKIWLRDLSNCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-methyl-4-nitropyrrole-2-carbaldehyde
• Synonyms: 1-METHYL-4-NITRO-1H-PYRROLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 18711-27-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84929365
• LogD (pH = 7.4): 0.84929365
• Log P: 0.84929365
• Molar Refractivity: 38.4955 cm^3
• Polarizability: 13.690706 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%