1,5-diamino-1H-imidazole-4-carbonitrile

• ChemBase ID: 277039
• Molecular Formular: C4H5N5
• Molecular Mass: 123.116
• Monoisotopic Mass: 123.05449519
• SMILES: c1(c(ncn1N)C#N)N
• Canonical SMILES: N#Cc1ncn(c1N)N
• InChI: InChI=1S/C4H5N5/c5-1-3-4(6)9(7)2-8-3/h2H,6-7H2
• InChIKey: ICCPRBNZPFLELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diamino-1H-imidazole-4-carbonitrile
• IUPAC Traditional name: 1,5-diaminoimidazole-4-carbonitrile
• Synonyms: 1,5-diamino-1H-imidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD00215309
• PubChem SID: 164332949
• PubChem CID: 15658379

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6086497
• LogD (pH = 7.4): -1.6085134
• Log P: -1.6085117
• Molar Refractivity: 34.2109 cm^3
• Polarizability: 11.322183 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.657

Product Information

• Purity: 95%