1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile

C9H8N4O — CID 112595248

IUPAC1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile
SMILESCC(=O)C(C)n1cnc(C#N)c1C#N
InChIInChI=1S/C9H8N4O/c1-6(7(2)14)13-5-12-8(3-10)9(13)4-11/h5-6H,1-2H3
InChIKeyGWAIDPXYAMHBAT-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.78
Rot. Bonds2

About 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile

1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile (PubChem CID 112595248) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile
PubChem CID112595248
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile
SMILESCC(=O)C(C)n1cnc(C#N)c1C#N
InChIInChI=1S/C9H8N4O/c1-6(7(2)14)13-5-12-8(3-10)9(13)4-11/h5-6H,1-2H3
InChIKeyGWAIDPXYAMHBAT-UHFFFAOYSA-N
XLogP0.78
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4,5-dicyanoimidazol-1-yl)propanoic acid
CID 107427784
1-pentan-2-ylimidazole-4,5-dicarbonitrile
CID 107887293
2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid
CID 112594969
1-(3-oxobutan-2-yl)pyrrole-2-carbonitrile
CID 114651433
1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
CID 112595254
1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile
CID 12947421
1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595298
1-[2-amino-1-(4-chlorophenyl)propyl]imidazole-4,5-dicarbonitrile
CID 115944623
1-[2-amino-1-(4-methoxyphenyl)propyl]imidazole-4,5-dicarbonitrile
CID 115944586
1-[2-amino-1-(5-chlorothiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile
CID 112594940
1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile
CID 112594889
1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile (CID 112595248) is 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile is CC(=O)C(C)n1cnc(C#N)c1C#N.
What is the InChIKey of 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile?
The InChIKey is GWAIDPXYAMHBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c1-6(7(2)14)13-5-12-8(3-10)9(13)4-11/h5-6H,1-2H3.
What are the key properties of 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile?
1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile has a molecular weight of 188.19 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).