3-methyl-2-oxo-1H,2H,3H-pyrrolo[1,2-a]imidazole-6-carbonitrile

• ChemBase ID: 242338
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c12n(C(C(=O)N1)C)cc(c2)C#N
• Canonical SMILES: N#Cc1cn2c(c1)NC(=O)C2C
• InChI: InChI=1S/C8H7N3O/c1-5-8(12)10-7-2-6(3-9)4-11(5)7/h2,4-5H,1H3,(H,10,12)
• InChIKey: REDXEZJAVOEZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-1H,2H,3H-pyrrolo[1,2-a]imidazole-6-carbonitrile
• IUPAC Traditional name: 3-methyl-2-oxo-1H,3H-pyrrolo[1,2-a]imidazole-6-carbonitrile
• Synonyms: 3-methyl-2-oxo-1H,2H,3H-pyrrolo[1,2-a]imidazole-6-carbonitrile

Database IDs

• MDL Number: MFCD12924545
• PubChem SID: 164298248
• PubChem CID: 45088691

CALCULATED PROPERTIES

• Acid pKa: 12.463512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7299968
• LogD (pH = 7.4): 0.7299931
• Log P: 0.7299968
• Molar Refractivity: 43.4862 cm^3
• Polarizability: 15.890651 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.678

Product Information

• Purity: 95%