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

• ChemBase ID: 280203
• Molecular Formular: C9H9N5O
• Molecular Mass: 203.20066
• Monoisotopic Mass: 203.08070993
• SMILES: C1(=C(NC(C1=O)Cc1nc[nH]c1)N)C#N
• Canonical SMILES: N#CC1=C(N)NC(C1=O)Cc1c[nH]cn1
• InChI: InChI=1S/C9H9N5O/c10-2-6-8(15)7(14-9(6)11)1-5-3-12-4-13-5/h3-4,7,14H,1,11H2,(H,12,13)
• InChIKey: REPONDWRPCVQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(1H-imidazol-4-ylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-(1H-imidazol-4-ylmethyl)-4-oxo-1,5-dihydropyrrole-3-carbonitrile
• Synonyms: 2-amino-5-(1H-imidazol-4-ylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD09702218
• PubChem SID: 180665734
• PubChem CID: 16228856

CALCULATED PROPERTIES

• Acid pKa: 2.3093412
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3859391
• LogD (pH = 7.4): -3.7727144
• Log P: -2.207025
• Molar Refractivity: 62.1727 cm^3
• Polarizability: 19.476355 Å^3
• Polar Surface Area: 107.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.371

Product Information

• Purity: 95%