2-imidazol-1-ylacetonitrile

C5H5N3 — CID 11804695

IUPAC2-imidazol-1-ylacetonitrile
SMILESN#CCn1ccnc1
InChIInChI=1S/C5H5N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,3H2
InChIKeyZPGCVVBPGQJSPX-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.41
Rot. Bonds1

About 2-imidazol-1-ylacetonitrile

2-imidazol-1-ylacetonitrile (PubChem CID 11804695) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 2-imidazol-1-ylacetonitrile.

Molecular Properties

Compound Name2-imidazol-1-ylacetonitrile
PubChem CID11804695
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name2-imidazol-1-ylacetonitrile
SMILESN#CCn1ccnc1
InChIInChI=1S/C5H5N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,3H2
InChIKeyZPGCVVBPGQJSPX-UHFFFAOYSA-N
XLogP0.41
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-imidazol-1-ylacetonitrile 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-imidazol-1-ylacetonitrile?
The IUPAC name of 2-imidazol-1-ylacetonitrile (CID 11804695) is 2-imidazol-1-ylacetonitrile.
What is the SMILES notation for 2-imidazol-1-ylacetonitrile?
The canonical SMILES for 2-imidazol-1-ylacetonitrile is N#CCn1ccnc1.
What is the InChIKey of 2-imidazol-1-ylacetonitrile?
The InChIKey is ZPGCVVBPGQJSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,3H2.
What are the key properties of 2-imidazol-1-ylacetonitrile?
2-imidazol-1-ylacetonitrile has a molecular weight of 107.12 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylacetonitrile is sourced from PubChem (CID 11804695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).