ethyl 3-amino-4-cyano-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 254472
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(n(cc(c1N)C#N)C)C(=O)OCC
• Canonical SMILES: Cn1cc(c(c1C(=O)OCC)N)C#N
• InChI: InChI=1S/C9H11N3O2/c1-3-14-9(13)8-7(11)6(4-10)5-12(8)2/h5H,3,11H2,1-2H3
• InChIKey: LXXYJUNJQOUNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-cyano-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-4-cyano-1-methylpyrrole-2-carboxylate
• Synonyms: ethyl 3-amino-4-cyano-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD00848466
• PubChem SID: 164310382
• PubChem CID: 902351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2342622
• LogD (pH = 7.4): 1.2342622
• Log P: 1.2342622
• Molar Refractivity: 52.7869 cm^3
• Polarizability: 19.083012 Å^3
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.563

Product Information

• Purity: 95%