1-methyl-4-nitro-1H-pyrrole-2-carbonyl chloride

• ChemBase ID: 806479
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: n1(c(cc(c1)[N+](=O)[O-])C(=O)Cl)C
• Canonical SMILES: [O-][N+](=O)c1cn(c(c1)C(=O)Cl)C
• InChI: InChI=1S/C6H5ClN2O3/c1-8-3-4(9(11)12)2-5(8)6(7)10/h2-3H,1H3
• InChIKey: ZBXBOVMIODZOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-pyrrole-2-carbonyl chloride
• IUPAC Traditional name: 1-methyl-4-nitropyrrole-2-carbonyl chloride
• Synonyms: 1-METHYL-4-NITRO-1H-PYRROLE-2-CARBONYL CHLORIDE

Database IDs

• CAS Number: 28494-51-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3277038
• LogD (pH = 7.4): 1.3277038
• Log P: 1.3277038
• Molar Refractivity: 43.0262 cm^3
• Polarizability: 15.655392 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%