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

• ChemBase ID: 804730
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: n1(c(cc(c1)[N+](=O)[O-])C#N)C
• Canonical SMILES: N#Cc1cc(cn1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O2/c1-8-4-6(9(10)11)2-5(8)3-7/h2,4H,1H3
• InChIKey: UTSXFVBVFHCDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89488-02-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9928875
• LogD (pH = 7.4): 0.9928875
• Log P: 0.9928875
• Molar Refractivity: 37.6331 cm^3
• Polarizability: 13.599927 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%