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

• ChemBase ID: 254207
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: c1(n(cc(c1N)C#N)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)cc(c1N)C#N
• InChI: InChI=1S/C8H9N3O2/c1-11-4-5(3-9)6(10)7(11)8(12)13-2/h4H,10H2,1-2H3
• InChIKey: GIRTVQIOOCBWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802107
• PubChem SID: 164310117
• PubChem CID: 23033070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87745434
• LogD (pH = 7.4): 0.87745434
• Log P: 0.87745434
• Molar Refractivity: 48.0383 cm^3
• Polarizability: 17.255959 Å^3
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.034

Product Information

• Purity: 95%