2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane

C10H12BBrO2 — CID 18760851

IUPAC2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane
SMILESBrc1ccccc1CB1OCCCO1
InChIInChI=1S/C10H12BBrO2/c12-10-5-2-1-4-9(10)8-11-13-6-3-7-14-11/h1-2,4-5H,3,6-8H2
InChIKeyKHJIZHREIBVCAW-UHFFFAOYSA-N
MW254.92 g/mol
LogP2.46
Rot. Bonds2

About 2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane

2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane (PubChem CID 18760851) has the molecular formula C10H12BBrO2 and a molecular weight of 254.92 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane
PubChem CID18760851
Molecular FormulaC10H12BBrO2
Molecular Weight254.92 g/mol
Exact Mass254.01
IUPAC Name2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane
SMILESBrc1ccccc1CB1OCCCO1
InChIInChI=1S/C10H12BBrO2/c12-10-5-2-1-4-9(10)8-11-13-6-3-7-14-11/h1-2,4-5H,3,6-8H2
InChIKeyKHJIZHREIBVCAW-UHFFFAOYSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.92
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane?
The IUPAC name of 2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane (CID 18760851) is 2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane is Brc1ccccc1CB1OCCCO1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane?
The InChIKey is KHJIZHREIBVCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BBrO2/c12-10-5-2-1-4-9(10)8-11-13-6-3-7-14-11/h1-2,4-5H,3,6-8H2.
What are the key properties of 2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane?
2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane has a molecular weight of 254.92 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 18760851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).