3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile

C12H13N3 — CID 166647798

IUPAC3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile
SMILESCc1ccc2nc(CCC#N)n(C)c2c1
InChIInChI=1S/C12H13N3/c1-9-5-6-10-11(8-9)15(2)12(14-10)4-3-7-13/h5-6,8H,3-4H2,1-2H3
InChIKeyCUKPZTUFAAMXIJ-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.34
Rot. Bonds2

About 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile

3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile (PubChem CID 166647798) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile
PubChem CID166647798
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile
SMILESCc1ccc2nc(CCC#N)n(C)c2c1
InChIInChI=1S/C12H13N3/c1-9-5-6-10-11(8-9)15(2)12(14-10)4-3-7-13/h5-6,8H,3-4H2,1-2H3
InChIKeyCUKPZTUFAAMXIJ-UHFFFAOYSA-N
XLogP2.34
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,6-dimethylbenzimidazol-2-yl)propan-2-one
CID 83857936
1,6-dimethyl-2-(2-pyridin-2-yloxyethyl)benzimidazole
CID 166647824
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
2-(1,5-dimethylbenzimidazol-2-yl)ethanethiol
CID 82333350
2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
CID 113444267
3-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carbonitrile
CID 104712740
3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile
CID 3160820
3-(1,2,5-trimethylindol-3-yl)propanenitrile
CID 82492674
1,6-dimethyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 83858076
2-(chloromethyl)-6-methyl-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole
CID 106105821
3-(1,5-dimethylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84617278
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675

Frequently Asked Questions

What is the IUPAC name of 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile?
The IUPAC name of 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile (CID 166647798) is 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile.
What is the SMILES notation for 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile?
The canonical SMILES for 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile is Cc1ccc2nc(CCC#N)n(C)c2c1.
What is the InChIKey of 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile?
The InChIKey is CUKPZTUFAAMXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-9-5-6-10-11(8-9)15(2)12(14-10)4-3-7-13/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile?
3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile has a molecular weight of 199.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile is sourced from PubChem (CID 166647798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).