2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile

C15H17N3O — CID 47108252

IUPAC2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
SMILESCCCCCC(=O)C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H17N3O/c1-2-3-4-9-14(19)11(10-16)15-17-12-7-5-6-8-13(12)18-15/h5-8,11H,2-4,9H2,1H3,(H,17,18)
InChIKeyWLGJGRZDOWKWLH-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.32
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile

2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile (PubChem CID 47108252) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
PubChem CID47108252
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
SMILESCCCCCC(=O)C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H17N3O/c1-2-3-4-9-14(19)11(10-16)15-17-12-7-5-6-8-13(12)18-15/h5-8,11H,2-4,9H2,1H3,(H,17,18)
InChIKeyWLGJGRZDOWKWLH-UHFFFAOYSA-N
XLogP3.32
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile
CID 97083871
(2S)-2-(1H-benzimidazol-2-yl)-5-(2-methoxyphenoxy)-3-oxopentanenitrile
CID 40633292
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
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
(2R)-2-(1H-benzimidazol-2-yl)-5-cyclopentylsulfonyl-3-oxopentanenitrile
CID 94195797
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)-5-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile
CID 7072115
2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile
CID 4009718

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile (CID 47108252) is 2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile is CCCCCC(=O)C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile?
The InChIKey is WLGJGRZDOWKWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-2-3-4-9-14(19)11(10-16)15-17-12-7-5-6-8-13(12)18-15/h5-8,11H,2-4,9H2,1H3,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile?
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile has a molecular weight of 255.32 g/mol, XLogP of 3.32, 6 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-oxooctanenitrile is sourced from PubChem (CID 47108252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).