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

C15H19NO2 — CID 543680

IUPAC4-(5-butyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCC1COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C15H19NO2/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,13,15H,2-4,10-11H2,1H3
InChIKeyZCZHIMLDHBRGMF-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.41
Rot. Bonds4

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

4-(5-butyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 543680) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-butyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID543680
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-(5-butyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCC1COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C15H19NO2/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,13,15H,2-4,10-11H2,1H3
InChIKeyZCZHIMLDHBRGMF-UHFFFAOYSA-N
XLogP3.41
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.41
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
4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile
CID 543324
1,3-Dioxane, 5,5-dimethyl-2-phenyl-
CID 69895
5,5-Diethyl-2-phenyl-1,3-dioxane
CID 232219
p-(Diethoxymethyl)toluene
CID 75469
Orthobenzoic acid, p-cyano-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175737
Terephthalaldehyde Bis(diethyl Acetal)
CID 44719720
1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-2-phenyl-
CID 91198
4-(1,3-Dioxolan-2-yl)benzonitrile
CID 2778428

Frequently Asked Questions

What is the IUPAC name of 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile (CID 543680) is 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile is CCCCC1COC(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is ZCZHIMLDHBRGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,13,15H,2-4,10-11H2,1H3.
What are the key properties of 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile?
4-(5-butyl-1,3-dioxan-2-yl)benzonitrile has a molecular weight of 245.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 543680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).