3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile

C13H15NO2 — CID 919688

IUPAC3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile
SMILESCC1(C)COC(c2cccc(C#N)c2)OC1
InChIInChI=1S/C13H15NO2/c1-13(2)8-15-12(16-9-13)11-5-3-4-10(6-11)7-14/h3-6,12H,8-9H2,1-2H3
InChIKeyJRBPLZRBNNGHEL-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.63
Rot. Bonds1

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

3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 919688) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID919688
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile
SMILESCC1(C)COC(c2cccc(C#N)c2)OC1
InChIInChI=1S/C13H15NO2/c1-13(2)8-15-12(16-9-13)11-5-3-4-10(6-11)7-14/h3-6,12H,8-9H2,1-2H3
InChIKeyJRBPLZRBNNGHEL-UHFFFAOYSA-N
XLogP2.63
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile
CID 173265
2-Phenyl-1,3-dioxane
CID 69874
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
5,5-Diethyl-2-phenyl-1,3-dioxane
CID 232219
3-Methylbenzaldehyde dimethyl acetal
CID 13951905
4-(1,3-Dioxolan-2-yl)benzonitrile
CID 2778428
4-(Dimethoxymethyl)benzonitrile
CID 13594521
2,6,8-Trioxaspiro(3.5)nonane, 7-phenyl-
CID 201240
4-Fluoro-3-((2-methoxyethoxy)methyl)benzonitrile
CID 24709525

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile (CID 919688) is 3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile is CC1(C)COC(c2cccc(C#N)c2)OC1.
What is the InChIKey of 3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is JRBPLZRBNNGHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2)8-15-12(16-9-13)11-5-3-4-10(6-11)7-14/h3-6,12H,8-9H2,1-2H3.
What are the key properties of 3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile?
3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 919688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).