methyl 5-nitro-1H-pyrrole-3-carboxylate

• ChemBase ID: 88622
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: [nH]1c(cc(c1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1c[nH]c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O4/c1-12-6(9)4-2-5(7-3-4)8(10)11/h2-3,7H,1H3
• InChIKey: ZTWHUNPGEGHLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 5-nitro-1H-pyrrole-3-carboxylate
• Synonyms: 4-(Methoxycarbonyl)-2-nitro-1H-pyrrole; Methyl 5-nitro-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 32116-27-1
• MDL Number: MFCD09743412
• PubChem SID: 162075544
• PubChem CID: 44784920

CALCULATED PROPERTIES

• Acid pKa: 5.9148555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95069337
• LogD (pH = 7.4): -0.08341337
• Log P: 1.0858821
• Molar Refractivity: 39.4201 cm^3
• Polarizability: 14.530681 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205°C

Safety Information

• Storage Warning: Harmful/Irritant