2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile

C16H21NO2 — CID 67550028

IUPAC2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile
SMILESCCCCCC1(c2ccccc2C#N)CCOCO1
InChIInChI=1S/C16H21NO2/c1-2-3-6-9-16(10-11-18-13-19-16)15-8-5-4-7-14(15)12-17/h4-5,7-8H,2-3,6,9-11,13H2,1H3
InChIKeyAJYUYBCIUAXESG-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.73
Rot. Bonds5

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

2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile (PubChem CID 67550028) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile
PubChem CID67550028
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile
SMILESCCCCCC1(c2ccccc2C#N)CCOCO1
InChIInChI=1S/C16H21NO2/c1-2-3-6-9-16(10-11-18-13-19-16)15-8-5-4-7-14(15)12-17/h4-5,7-8H,2-3,6,9-11,13H2,1H3
InChIKeyAJYUYBCIUAXESG-UHFFFAOYSA-N
XLogP3.73
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile?
The IUPAC name of 2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile (CID 67550028) is 2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile.
What is the SMILES notation for 2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile?
The canonical SMILES for 2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile is CCCCCC1(c2ccccc2C#N)CCOCO1.
What is the InChIKey of 2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile?
The InChIKey is AJYUYBCIUAXESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-6-9-16(10-11-18-13-19-16)15-8-5-4-7-14(15)12-17/h4-5,7-8H,2-3,6,9-11,13H2,1H3.
What are the key properties of 2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile?
2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentyl-1,3-dioxan-4-yl)benzonitrile is sourced from PubChem (CID 67550028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).