2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile

C16H17N3O — CID 2999322

IUPAC2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N3O/c17-10-12(15(20)11-6-2-1-3-7-11)16-18-13-8-4-5-9-14(13)19-16/h4-5,8-9,11-12H,1-3,6-7H2,(H,18,19)
InChIKeyHSBMKQZKXKRZHQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.32
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile

2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile (PubChem CID 2999322) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
PubChem CID2999322
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N3O/c17-10-12(15(20)11-6-2-1-3-7-11)16-18-13-8-4-5-9-14(13)19-16/h4-5,8-9,11-12H,1-3,6-7H2,(H,18,19)
InChIKeyHSBMKQZKXKRZHQ-UHFFFAOYSA-N
XLogP3.32
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
CID 98785892
(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
CID 94195797
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112
(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
CID 97015892
1-(1H-benzimidazol-2-yl)ethyl cyclohexanecarboxylate
CID 3152016
[(1R)-1-(1H-benzimidazol-2-yl)ethyl] cyclohexanecarboxylate
CID 1079144
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
2-(1H-benzimidazol-2-yl)-3-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-3-oxopropanenitrile
CID 71896666
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile (CID 2999322) is 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile is N#CC(C(=O)C1CCCCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile?
The InChIKey is HSBMKQZKXKRZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-10-12(15(20)11-6-2-1-3-7-11)16-18-13-8-4-5-9-14(13)19-16/h4-5,8-9,11-12H,1-3,6-7H2,(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile?
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile has a molecular weight of 267.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile is sourced from PubChem (CID 2999322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).