2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile

C7H9N3 — CID 23001135

IUPAC2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile
SMILESC=CN1C=CN(CC#N)C1
InChIInChI=1S/C7H9N3/c1-2-9-5-6-10(7-9)4-3-8/h2,5-6H,1,4,7H2
InChIKeyKTIYLOCMYFVERP-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.70
Rot. Bonds2

About 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile

2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile (PubChem CID 23001135) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile
PubChem CID23001135
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile
SMILESC=CN1C=CN(CC#N)C1
InChIInChI=1S/C7H9N3/c1-2-9-5-6-10(7-9)4-3-8/h2,5-6H,1,4,7H2
InChIKeyKTIYLOCMYFVERP-UHFFFAOYSA-N
XLogP0.70
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile?
The IUPAC name of 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile (CID 23001135) is 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile?
The canonical SMILES for 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile is C=CN1C=CN(CC#N)C1.
What is the InChIKey of 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile?
The InChIKey is KTIYLOCMYFVERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-2-9-5-6-10(7-9)4-3-8/h2,5-6H,1,4,7H2.
What are the key properties of 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile?
2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile has a molecular weight of 135.17 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenyl-2H-imidazol-1-yl)acetonitrile is sourced from PubChem (CID 23001135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).