2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile

C8H9N3O — CID 174509889

IUPAC2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile
SMILESCCC=C(C#N)n1cc[nH]c1=O
InChIInChI=1S/C8H9N3O/c1-2-3-7(6-9)11-5-4-10-8(11)12/h3-5H,2H2,1H3,(H,10,12)
InChIKeyXQXCGFAJDFOCDO-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.95
Rot. Bonds2

About 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile

2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile (PubChem CID 174509889) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile.

Molecular Properties

Compound Name2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile
PubChem CID174509889
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile
SMILESCCC=C(C#N)n1cc[nH]c1=O
InChIInChI=1S/C8H9N3O/c1-2-3-7(6-9)11-5-4-10-8(11)12/h3-5H,2H2,1H3,(H,10,12)
InChIKeyXQXCGFAJDFOCDO-UHFFFAOYSA-N
XLogP0.95
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile 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 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile?
The IUPAC name of 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile (CID 174509889) is 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile.
What is the SMILES notation for 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile?
The canonical SMILES for 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile is CCC=C(C#N)n1cc[nH]c1=O.
What is the InChIKey of 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile?
The InChIKey is XQXCGFAJDFOCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-2-3-7(6-9)11-5-4-10-8(11)12/h3-5H,2H2,1H3,(H,10,12).
What are the key properties of 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile?
2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile has a molecular weight of 163.18 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile is sourced from PubChem (CID 174509889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).