2H-benzimidazole-2-carbonitrile

C8H5N3 — CID 70461872

IUPAC2H-benzimidazole-2-carbonitrile
SMILESN#CC1N=c2ccccc2=N1
InChIInChI=1S/C8H5N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,8H
InChIKeyTYUHAYWKCDWMCE-UHFFFAOYSA-N
MW143.15 g/mol
LogP-0.21
Rot. Bonds

About 2H-benzimidazole-2-carbonitrile

2H-benzimidazole-2-carbonitrile (PubChem CID 70461872) has the molecular formula C8H5N3 and a molecular weight of 143.15 g/mol. Its IUPAC name is 2H-benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name2H-benzimidazole-2-carbonitrile
PubChem CID70461872
Molecular FormulaC8H5N3
Molecular Weight143.15 g/mol
Exact Mass143.05
IUPAC Name2H-benzimidazole-2-carbonitrile
SMILESN#CC1N=c2ccccc2=N1
InChIInChI=1S/C8H5N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,8H
InChIKeyTYUHAYWKCDWMCE-UHFFFAOYSA-N
XLogP-0.21
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-benzimidazole-2-carbonitrile?
The IUPAC name of 2H-benzimidazole-2-carbonitrile (CID 70461872) is 2H-benzimidazole-2-carbonitrile.
What is the SMILES notation for 2H-benzimidazole-2-carbonitrile?
The canonical SMILES for 2H-benzimidazole-2-carbonitrile is N#CC1N=c2ccccc2=N1.
What is the InChIKey of 2H-benzimidazole-2-carbonitrile?
The InChIKey is TYUHAYWKCDWMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,8H.
What are the key properties of 2H-benzimidazole-2-carbonitrile?
2H-benzimidazole-2-carbonitrile has a molecular weight of 143.15 g/mol, XLogP of -0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzimidazole-2-carbonitrile is sourced from PubChem (CID 70461872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).