4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile

C16H22BNO2 — CID 14437609

IUPAC4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESCCCCCCC1COB(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C16H22BNO2/c1-2-3-4-5-6-15-12-19-17(20-13-15)16-9-7-14(11-18)8-10-16/h7-10,15H,2-6,12-13H2,1H3
InChIKeyPDPHPHPLWJUUKE-UHFFFAOYSA-N
MW271.17 g/mol
LogP2.89
Rot. Bonds6

About 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile

4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile (PubChem CID 14437609) has the molecular formula C16H22BNO2 and a molecular weight of 271.17 g/mol. Its IUPAC name is 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
PubChem CID14437609
Molecular FormulaC16H22BNO2
Molecular Weight271.17 g/mol
Exact Mass271.17
IUPAC Name4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESCCCCCCC1COB(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C16H22BNO2/c1-2-3-4-5-6-15-12-19-17(20-13-15)16-9-7-14(11-18)8-10-16/h7-10,15H,2-6,12-13H2,1H3
InChIKeyPDPHPHPLWJUUKE-UHFFFAOYSA-N
XLogP2.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437607
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14549142
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
CID 139617290
4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile
CID 14527861
5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
CID 139617364
2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
CID 22910583
4-(4-octylcyclohexen-1-yl)benzonitrile
CID 70571980
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117

Frequently Asked Questions

What is the IUPAC name of 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The IUPAC name of 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile (CID 14437609) is 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile is CCCCCCC1COB(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The InChIKey is PDPHPHPLWJUUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO2/c1-2-3-4-5-6-15-12-19-17(20-13-15)16-9-7-14(11-18)8-10-16/h7-10,15H,2-6,12-13H2,1H3.
What are the key properties of 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile has a molecular weight of 271.17 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile is sourced from PubChem (CID 14437609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).