2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile

C13H8N8O — CID 100958669

IUPAC2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile
SMILESCCCn1c(-n2c(C#N)c(C#N)[nH]c2=O)nc(C#N)c1C#N
InChIInChI=1S/C13H8N8O/c1-2-3-20-10(6-16)8(4-14)18-12(20)21-11(7-17)9(5-15)19-13(21)22/h2-3H2,1H3,(H,19,22)
InChIKeyQPZBJPDXZUJYJT-UHFFFAOYSA-N
MW292.26 g/mol
LogP0.26
Rot. Bonds3

About 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile

2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile (PubChem CID 100958669) has the molecular formula C13H8N8O and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile
PubChem CID100958669
Molecular FormulaC13H8N8O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile
SMILESCCCn1c(-n2c(C#N)c(C#N)[nH]c2=O)nc(C#N)c1C#N
InChIInChI=1S/C13H8N8O/c1-2-3-20-10(6-16)8(4-14)18-12(20)21-11(7-17)9(5-15)19-13(21)22/h2-3H2,1H3,(H,19,22)
InChIKeyQPZBJPDXZUJYJT-UHFFFAOYSA-N
XLogP0.26
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile?
The IUPAC name of 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile (CID 100958669) is 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile is CCCn1c(-n2c(C#N)c(C#N)[nH]c2=O)nc(C#N)c1C#N.
What is the InChIKey of 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile?
The InChIKey is QPZBJPDXZUJYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N8O/c1-2-3-20-10(6-16)8(4-14)18-12(20)21-11(7-17)9(5-15)19-13(21)22/h2-3H2,1H3,(H,19,22).
What are the key properties of 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile?
2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile has a molecular weight of 292.26 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dicyano-2-oxo-1H-imidazol-3-yl)-1-propylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 100958669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).