1-methyl-5-nitro-1H-pyrrole-2-carbonitrile

• ChemBase ID: 814515
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: n1(c(ccc1[N+](=O)[O-])C#N)C
• Canonical SMILES: N#Cc1ccc(n1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O2/c1-8-5(4-7)2-3-6(8)9(10)11/h2-3H,1H3
• InChIKey: XQTJQMDEPQQDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-methyl-5-nitropyrrole-2-carbonitrile
• Synonyms: 1-methyl-5-nitro-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 2853-30-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0821785
• LogD (pH = 7.4): 1.0821785
• Log P: 1.0821785
• Molar Refractivity: 36.8864 cm^3
• Polarizability: 13.601944 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%