4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile

C13H15NO2 — CID 11970867

IUPAC4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCC1COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C13H15NO2/c1-2-10-8-15-13(16-9-10)12-5-3-11(7-14)4-6-12/h3-6,10,13H,2,8-9H2,1H3
InChIKeyYWSBRIQSYKROHJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.63
Rot. Bonds2

About 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile

4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 11970867) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID11970867
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCC1COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C13H15NO2/c1-2-10-8-15-13(16-9-10)12-5-3-11(7-14)4-6-12/h3-6,10,13H,2,8-9H2,1H3
InChIKeyYWSBRIQSYKROHJ-UHFFFAOYSA-N
XLogP2.63
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Orthobenzoic acid, p-cyano-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175736
4-(Methoxymethyl)benzonitrile
CID 13285141
4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile
CID 173265
2-Phenyl-1,3-dioxane
CID 69874
Benzene, 1-(dimethoxymethyl)-4-methyl-
CID 76932
4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile
CID 543324
4-(5-Butyl-1,3-dioxan-2-yl)benzonitrile
CID 543680
1,3-Dioxane, 5,5-dimethyl-2-phenyl-
CID 69895
4-Methyl-2-phenyl-1,3-dioxane
CID 95393
p-(Diethoxymethyl)toluene
CID 75469
Orthobenzoic acid, p-cyano-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175737
4-(1,3-Dioxolan-2-yl)benzonitrile
CID 2778428

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile (CID 11970867) is 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile is CCC1COC(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is YWSBRIQSYKROHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-10-8-15-13(16-9-10)12-5-3-11(7-14)4-6-12/h3-6,10,13H,2,8-9H2,1H3.
What are the key properties of 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile?
4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 11970867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).