1-acetylimidazole-4,5-dicarbonitrile

C7H4N4O — CID 45086192

IUPAC1-acetylimidazole-4,5-dicarbonitrile
SMILESCC(=O)n1cnc(C#N)c1C#N
InChIInChI=1S/C7H4N4O/c1-5(12)11-4-10-6(2-8)7(11)3-9/h4H,1H3
InChIKeyJFMJOGSMUSZKHI-UHFFFAOYSA-N
MW160.14 g/mol
LogP0.29
Rot. Bonds

About 1-acetylimidazole-4,5-dicarbonitrile

1-acetylimidazole-4,5-dicarbonitrile (PubChem CID 45086192) has the molecular formula C7H4N4O and a molecular weight of 160.14 g/mol. Its IUPAC name is 1-acetylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-acetylimidazole-4,5-dicarbonitrile
PubChem CID45086192
Molecular FormulaC7H4N4O
Molecular Weight160.14 g/mol
Exact Mass160.04
IUPAC Name1-acetylimidazole-4,5-dicarbonitrile
SMILESCC(=O)n1cnc(C#N)c1C#N
InChIInChI=1S/C7H4N4O/c1-5(12)11-4-10-6(2-8)7(11)3-9/h4H,1H3
InChIKeyJFMJOGSMUSZKHI-UHFFFAOYSA-N
XLogP0.29
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-1H-imidazole-4,5-dicarbonitrile
CID 583268
1-Ethyl-1H-imidazole-4,5-dicarbonitrile
CID 15721926
N-(4,5-dicyano-1-ethylimidazol-2-yl)-2,2,2-trifluoroacetamide
CID 59194497
1-Propyl-1H-imidazole-4,5-dicarbonitrile
CID 15721928
1-(2-Cyanoethyl)-4,5-dicyanoimidazole
CID 112568362
N-(1-(4,5-dicyano-1H-imidazol-1-yl)-1-oxopropan-2-yl)acetamide
CID 154585660
N-[3-(4,5-dicyanoimidazol-1-yl)propyl]-2,2,2-trifluoroacetamide
CID 86794669
2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86794681
2-(4,5-dicyanoimidazol-1-yl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 86794691
2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 112595457
5-amino-4-cyano-1H-imidazole-1-carboxamide
CID 124202394
5-Amino-4-cyano-1-formylimidazole
CID 124202397

Frequently Asked Questions

What is the IUPAC name of 1-acetylimidazole-4,5-dicarbonitrile?
The IUPAC name of 1-acetylimidazole-4,5-dicarbonitrile (CID 45086192) is 1-acetylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-acetylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-acetylimidazole-4,5-dicarbonitrile is CC(=O)n1cnc(C#N)c1C#N.
What is the InChIKey of 1-acetylimidazole-4,5-dicarbonitrile?
The InChIKey is JFMJOGSMUSZKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O/c1-5(12)11-4-10-6(2-8)7(11)3-9/h4H,1H3.
What are the key properties of 1-acetylimidazole-4,5-dicarbonitrile?
1-acetylimidazole-4,5-dicarbonitrile has a molecular weight of 160.14 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 45086192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).