2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile

C17H19N3 — CID 104712269

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile
SMILESCn1c(CC2CC3CCC2C3)nc2ccc(C#N)cc21
InChIInChI=1S/C17H19N3/c1-20-16-8-12(10-18)3-5-15(16)19-17(20)9-14-7-11-2-4-13(14)6-11/h3,5,8,11,13-14H,2,4,6-7,9H2,1H3
InChIKeyPQJXJRBOBWCHRV-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.42
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile

2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile (PubChem CID 104712269) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile
PubChem CID104712269
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile
SMILESCn1c(CC2CC3CCC2C3)nc2ccc(C#N)cc21
InChIInChI=1S/C17H19N3/c1-20-16-8-12(10-18)3-5-15(16)19-17(20)9-14-7-11-2-4-13(14)6-11/h3,5,8,11,13-14H,2,4,6-7,9H2,1H3
InChIKeyPQJXJRBOBWCHRV-UHFFFAOYSA-N
XLogP3.42
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508
3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile
CID 143699867
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 84629732
2-[2-(cyclopropylamino)ethyl]-3-methylbenzimidazole-5-carbonitrile
CID 84629734
2-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63892629
3-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carbonitrile
CID 104712740
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675
3-methyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712445
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712752
2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
CID 113444267
3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile
CID 103213093

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile (CID 104712269) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile is Cn1c(CC2CC3CCC2C3)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile?
The InChIKey is PQJXJRBOBWCHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-20-16-8-12(10-18)3-5-15(16)19-17(20)9-14-7-11-2-4-13(14)6-11/h3,5,8,11,13-14H,2,4,6-7,9H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile?
2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 104712269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).