1-(3-oxobutyl)imidazole-4,5-dicarbonitrile

C9H8N4O — CID 112595254

IUPAC1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
SMILESCC(=O)CCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H8N4O/c1-7(14)2-3-13-6-12-8(4-10)9(13)5-11/h6H,2-3H2,1H3
InChIKeyGZCDONMOXXPWGA-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.61
Rot. Bonds3

About 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile

1-(3-oxobutyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595254) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
PubChem CID112595254
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
SMILESCC(=O)CCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H8N4O/c1-7(14)2-3-13-6-12-8(4-10)9(13)5-11/h6H,2-3H2,1H3
InChIKeyGZCDONMOXXPWGA-UHFFFAOYSA-N
XLogP0.61
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile (CID 112595254) is 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile is CC(=O)CCn1cnc(C#N)c1C#N.
What is the InChIKey of 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile?
The InChIKey is GZCDONMOXXPWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c1-7(14)2-3-13-6-12-8(4-10)9(13)5-11/h6H,2-3H2,1H3.
What are the key properties of 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile?
1-(3-oxobutyl)imidazole-4,5-dicarbonitrile has a molecular weight of 188.19 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobutyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).