2-amino-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

• ChemBase ID: 229771
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: N1(C(=C(CC1=O)C#N)N)c1ccc(cc1)OC
• Canonical SMILES: N#CC1=C(N)N(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H11N3O2/c1-17-10-4-2-9(3-5-10)15-11(16)6-8(7-13)12(15)14/h2-5H,6,14H2,1H3
• InChIKey: LZVOZBRKHPZNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(4-methoxyphenyl)-5-oxo-4H-pyrrole-3-carbonitrile
• Synonyms: 2-Amino-1-(4-methoxy-phenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 124476-79-5
• MDL Number: MFCD06660627
• PubChem SID: 164285681
• PubChem CID: 3843866

CALCULATED PROPERTIES

• Acid pKa: 11.096422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4568998
• LogD (pH = 7.4): 0.45681572
• Log P: 0.45690307
• Molar Refractivity: 71.403 cm^3
• Polarizability: 23.27546 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%