2-(benzimidazol-2-ylidene)acetonitrile

C9H5N3 — CID 154263363

IUPAC2-(benzimidazol-2-ylidene)acetonitrile
SMILESN#CC=C1N=c2ccccc2=N1
InChIInChI=1S/C9H5N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-5H
InChIKeyCYGUMKGHEMUUGS-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.30
Rot. Bonds

About 2-(benzimidazol-2-ylidene)acetonitrile

2-(benzimidazol-2-ylidene)acetonitrile (PubChem CID 154263363) has the molecular formula C9H5N3 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-(benzimidazol-2-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(benzimidazol-2-ylidene)acetonitrile
PubChem CID154263363
Molecular FormulaC9H5N3
Molecular Weight155.16 g/mol
Exact Mass155.05
IUPAC Name2-(benzimidazol-2-ylidene)acetonitrile
SMILESN#CC=C1N=c2ccccc2=N1
InChIInChI=1S/C9H5N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-5H
InChIKeyCYGUMKGHEMUUGS-UHFFFAOYSA-N
XLogP0.30
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-2-ylidene)acetonitrile?
The IUPAC name of 2-(benzimidazol-2-ylidene)acetonitrile (CID 154263363) is 2-(benzimidazol-2-ylidene)acetonitrile.
What is the SMILES notation for 2-(benzimidazol-2-ylidene)acetonitrile?
The canonical SMILES for 2-(benzimidazol-2-ylidene)acetonitrile is N#CC=C1N=c2ccccc2=N1.
What is the InChIKey of 2-(benzimidazol-2-ylidene)acetonitrile?
The InChIKey is CYGUMKGHEMUUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-5H.
What are the key properties of 2-(benzimidazol-2-ylidene)acetonitrile?
2-(benzimidazol-2-ylidene)acetonitrile has a molecular weight of 155.16 g/mol, XLogP of 0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-2-ylidene)acetonitrile is sourced from PubChem (CID 154263363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).