2-(1,3,2-dioxaborinan-2-yl)benzonitrile

C10H10BNO2 — CID 3529602

IUPAC2-(1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESN#Cc1ccccc1B1OCCCO1
InChIInChI=1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2
InChIKeyREQZFVYFYAZUMG-UHFFFAOYSA-N
MW187.01 g/mol
LogP0.69
Rot. Bonds1

About 2-(1,3,2-dioxaborinan-2-yl)benzonitrile

2-(1,3,2-dioxaborinan-2-yl)benzonitrile (PubChem CID 3529602) has the molecular formula C10H10BNO2 and a molecular weight of 187.01 g/mol. Its IUPAC name is 2-(1,3,2-dioxaborinan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(1,3,2-dioxaborinan-2-yl)benzonitrile
PubChem CID3529602
Molecular FormulaC10H10BNO2
Molecular Weight187.01 g/mol
Exact Mass187.08
IUPAC Name2-(1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESN#Cc1ccccc1B1OCCCO1
InChIInChI=1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2
InChIKeyREQZFVYFYAZUMG-UHFFFAOYSA-N
XLogP0.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.01
LogP ≤ 50.69
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 2-(1,3,2-dioxaborinan-2-yl)benzonitrile?
The IUPAC name of 2-(1,3,2-dioxaborinan-2-yl)benzonitrile (CID 3529602) is 2-(1,3,2-dioxaborinan-2-yl)benzonitrile.
What is the SMILES notation for 2-(1,3,2-dioxaborinan-2-yl)benzonitrile?
The canonical SMILES for 2-(1,3,2-dioxaborinan-2-yl)benzonitrile is N#Cc1ccccc1B1OCCCO1.
What is the InChIKey of 2-(1,3,2-dioxaborinan-2-yl)benzonitrile?
The InChIKey is REQZFVYFYAZUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2.
What are the key properties of 2-(1,3,2-dioxaborinan-2-yl)benzonitrile?
2-(1,3,2-dioxaborinan-2-yl)benzonitrile has a molecular weight of 187.01 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,2-dioxaborinan-2-yl)benzonitrile is sourced from PubChem (CID 3529602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).