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

C13H16BNO2 — CID 14437607

IUPAC4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESCCCC1COB(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C13H16BNO2/c1-2-3-12-9-16-14(17-10-12)13-6-4-11(8-15)5-7-13/h4-7,12H,2-3,9-10H2,1H3
InChIKeyPFWVUKJYLSKFQL-UHFFFAOYSA-N
MW229.09 g/mol
LogP1.72
Rot. Bonds3

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

4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile (PubChem CID 14437607) has the molecular formula C13H16BNO2 and a molecular weight of 229.09 g/mol. Its IUPAC name is 4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile
PubChem CID14437607
Molecular FormulaC13H16BNO2
Molecular Weight229.09 g/mol
Exact Mass229.13
IUPAC Name4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESCCCC1COB(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C13H16BNO2/c1-2-3-12-9-16-14(17-10-12)13-6-4-11(8-15)5-7-13/h4-7,12H,2-3,9-10H2,1H3
InChIKeyPFWVUKJYLSKFQL-UHFFFAOYSA-N
XLogP1.72
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The IUPAC name of 4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile (CID 14437607) is 4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile is CCCC1COB(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The InChIKey is PFWVUKJYLSKFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO2/c1-2-3-12-9-16-14(17-10-12)13-6-4-11(8-15)5-7-13/h4-7,12H,2-3,9-10H2,1H3.
What are the key properties of 4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile has a molecular weight of 229.09 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile is sourced from PubChem (CID 14437607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).