1-(2-oxopropyl)imidazole-4,5-dicarbonitrile

C8H6N4O — CID 112595234

IUPAC1-(2-oxopropyl)imidazole-4,5-dicarbonitrile
SMILESCC(=O)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C8H6N4O/c1-6(13)4-12-5-11-7(2-9)8(12)3-10/h5H,4H2,1H3
InChIKeyCZYBZIJIHIVPNP-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.22
Rot. Bonds2

About 1-(2-oxopropyl)imidazole-4,5-dicarbonitrile

1-(2-oxopropyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595234) has the molecular formula C8H6N4O and a molecular weight of 174.16 g/mol. Its IUPAC name is 1-(2-oxopropyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-oxopropyl)imidazole-4,5-dicarbonitrile
PubChem CID112595234
Molecular FormulaC8H6N4O
Molecular Weight174.16 g/mol
Exact Mass174.05
IUPAC Name1-(2-oxopropyl)imidazole-4,5-dicarbonitrile
SMILESCC(=O)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C8H6N4O/c1-6(13)4-12-5-11-7(2-9)8(12)3-10/h5H,4H2,1H3
InChIKeyCZYBZIJIHIVPNP-UHFFFAOYSA-N
XLogP0.22
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-oxopropyl)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-(2-oxopropyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-oxopropyl)imidazole-4,5-dicarbonitrile (CID 112595234) is 1-(2-oxopropyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-oxopropyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-oxopropyl)imidazole-4,5-dicarbonitrile is CC(=O)Cn1cnc(C#N)c1C#N.
What is the InChIKey of 1-(2-oxopropyl)imidazole-4,5-dicarbonitrile?
The InChIKey is CZYBZIJIHIVPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O/c1-6(13)4-12-5-11-7(2-9)8(12)3-10/h5H,4H2,1H3.
What are the key properties of 1-(2-oxopropyl)imidazole-4,5-dicarbonitrile?
1-(2-oxopropyl)imidazole-4,5-dicarbonitrile has a molecular weight of 174.16 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopropyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).