ethyl 1-(2,2-diethoxyethyl)-5-nitro-1H-pyrrole-2-carboxylate

• ChemBase ID: 64608
• Molecular Formular: C13H20N2O6
• Molecular Mass: 300.3077
• Monoisotopic Mass: 300.13213637
• SMILES: n1(c(ccc1C(=O)OCC)[N+](=O)[O-])CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1c(ccc1C(=O)OCC)[N+](=O)[O-])OCC
• InChI: InChI=1S/C13H20N2O6/c1-4-19-12(20-5-2)9-14-10(13(16)21-6-3)7-8-11(14)15(17)18/h7-8,12H,4-6,9H2,1-3H3
• InChIKey: WGXFNSFTGHOHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,2-diethoxyethyl)-5-nitro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 1-(2,2-diethoxyethyl)-5-nitropyrrole-2-carboxylate
• Synonyms: 1-(2,2-Diethoxyethyl)-5-nitro-1H-pyrrole-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 1105187-49-2
• MDL Number: MFCD11973836
• PubChem SID: 162030347
• PubChem CID: 44118264

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5319102
• LogD (pH = 7.4): 2.5319102
• Log P: 2.5319102
• Molar Refractivity: 75.2647 cm^3
• Polarizability: 28.67726 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%