(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile

C15H17N3O — CID 51574329

IUPAC(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)[C@H](C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H17N3O/c1-15(2,3)8-13(19)10(9-16)14-17-11-6-4-5-7-12(11)18-14/h4-7,10H,8H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyMGSFTFDDCYWFCZ-JTQLQIEISA-N
MW255.32 g/mol
LogP3.18
Rot. Bonds3

About (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile

(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile (PubChem CID 51574329) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
PubChem CID51574329
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)[C@H](C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H17N3O/c1-15(2,3)8-13(19)10(9-16)14-17-11-6-4-5-7-12(11)18-14/h4-7,10H,8H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyMGSFTFDDCYWFCZ-JTQLQIEISA-N
XLogP3.18
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
CID 86977594
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705
2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile
CID 97083871
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
CID 47052775
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile (CID 51574329) is (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile is CC(C)(C)CC(=O)[C@H](C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile?
The InChIKey is MGSFTFDDCYWFCZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N3O/c1-15(2,3)8-13(19)10(9-16)14-17-11-6-4-5-7-12(11)18-14/h4-7,10H,8H2,1-3H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile?
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile has a molecular weight of 255.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 51574329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).