ethyl 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 290368
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: O=C(c1c(N)c(C#N)c(C)[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1N)C#N)C
• InChI: InChI=1S/C9H11N3O2/c1-3-14-9(13)8-7(11)6(4-10)5(2)12-8/h12H,3,11H2,1-2H3
• InChIKey: UBEYZIPJHWUTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-amino-4-cyano-5-methyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 74455-30-4
• PubChem SID: 180675899
• PubChem CID: 45089304

CALCULATED PROPERTIES

• Acid pKa: 13.688191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2101475
• LogD (pH = 7.4): 1.2101474
• Log P: 1.2101475
• Molar Refractivity: 53.0399 cm^3
• Polarizability: 19.086946 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%