2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile

C10H9BBrNO2 — CID 167311812

IUPAC2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1B1OCCCO1
InChIInChI=1S/C10H9BBrNO2/c12-10-4-1-3-9(8(10)7-13)11-14-5-2-6-15-11/h1,3-4H,2,5-6H2
InChIKeyIHIDEVCQEFJNPP-UHFFFAOYSA-N
MW265.90 g/mol
LogP1.45
Rot. Bonds1

About 2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile

2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile (PubChem CID 167311812) has the molecular formula C10H9BBrNO2 and a molecular weight of 265.90 g/mol. Its IUPAC name is 2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile
PubChem CID167311812
Molecular FormulaC10H9BBrNO2
Molecular Weight265.90 g/mol
Exact Mass264.99
IUPAC Name2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1B1OCCCO1
InChIInChI=1S/C10H9BBrNO2/c12-10-4-1-3-9(8(10)7-13)11-14-5-2-6-15-11/h1,3-4H,2,5-6H2
InChIKeyIHIDEVCQEFJNPP-UHFFFAOYSA-N
XLogP1.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.90
LogP ≤ 51.45
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-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile (CID 167311812) is 2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile is N#Cc1c(Br)cccc1B1OCCCO1.
What is the InChIKey of 2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile?
The InChIKey is IHIDEVCQEFJNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BBrNO2/c12-10-4-1-3-9(8(10)7-13)11-14-5-2-6-15-11/h1,3-4H,2,5-6H2.
What are the key properties of 2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile?
2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile has a molecular weight of 265.90 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile is sourced from PubChem (CID 167311812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).