5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile

C10H13N3O — CID 135075725

IUPAC5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile
SMILESCc1ncc(C(=O)CCCC#N)n1C
InChIInChI=1S/C10H13N3O/c1-8-12-7-9(13(8)2)10(14)5-3-4-6-11/h7H,3-5H2,1-2H3
InChIKeyPQPPITYNAZDOKA-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.61
Rot. Bonds4

About 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile

5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile (PubChem CID 135075725) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile.

Molecular Properties

Compound Name5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile
PubChem CID135075725
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile
SMILESCc1ncc(C(=O)CCCC#N)n1C
InChIInChI=1S/C10H13N3O/c1-8-12-7-9(13(8)2)10(14)5-3-4-6-11/h7H,3-5H2,1-2H3
InChIKeyPQPPITYNAZDOKA-UHFFFAOYSA-N
XLogP1.61
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile 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 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile?
The IUPAC name of 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile (CID 135075725) is 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile.
What is the SMILES notation for 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile?
The canonical SMILES for 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile is Cc1ncc(C(=O)CCCC#N)n1C.
What is the InChIKey of 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile?
The InChIKey is PQPPITYNAZDOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-8-12-7-9(13(8)2)10(14)5-3-4-6-11/h7H,3-5H2,1-2H3.
What are the key properties of 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile?
5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylimidazol-4-yl)-5-oxopentanenitrile is sourced from PubChem (CID 135075725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).