1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene

C11H15BrO4 — CID 21350842

IUPAC1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene
SMILESCOOCc1cc(C)c(Br)cc1COOC
InChIInChI=1S/C11H15BrO4/c1-8-4-9(6-15-13-2)10(5-11(8)12)7-16-14-3/h4-5H,6-7H2,1-3H3
InChIKeyNLBGOBFIPRPZQE-UHFFFAOYSA-N
MW291.14 g/mol
LogP2.91
Rot. Bonds6

About 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene

1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene (PubChem CID 21350842) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene
PubChem CID21350842
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Name1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene
SMILESCOOCc1cc(C)c(Br)cc1COOC
InChIInChI=1S/C11H15BrO4/c1-8-4-9(6-15-13-2)10(5-11(8)12)7-16-14-3/h4-5H,6-7H2,1-3H3
InChIKeyNLBGOBFIPRPZQE-UHFFFAOYSA-N
XLogP2.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene?
The IUPAC name of 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene (CID 21350842) is 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene?
The canonical SMILES for 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene is COOCc1cc(C)c(Br)cc1COOC.
What is the InChIKey of 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene?
The InChIKey is NLBGOBFIPRPZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-8-4-9(6-15-13-2)10(5-11(8)12)7-16-14-3/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene?
1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene has a molecular weight of 291.14 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene is sourced from PubChem (CID 21350842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).