2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C12H13BBrNO4 — CID 71310870

IUPAC2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccccc2CBr)OC(=O)C1
InChIInChI=1S/C12H13BBrNO4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,6-8H2,1H3
InChIKeyGUOSLMTXTQNEPM-UHFFFAOYSA-N
MW325.95 g/mol
LogP0.31
Rot. Bonds2

About 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 71310870) has the molecular formula C12H13BBrNO4 and a molecular weight of 325.95 g/mol. Its IUPAC name is 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID71310870
Molecular FormulaC12H13BBrNO4
Molecular Weight325.95 g/mol
Exact Mass325.01
IUPAC Name2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccccc2CBr)OC(=O)C1
InChIInChI=1S/C12H13BBrNO4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,6-8H2,1H3
InChIKeyGUOSLMTXTQNEPM-UHFFFAOYSA-N
XLogP0.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.95
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 71310870) is 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2ccccc2CBr)OC(=O)C1.
What is the InChIKey of 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is GUOSLMTXTQNEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BBrNO4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,6-8H2,1H3.
What are the key properties of 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 325.95 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 71310870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).