1-bromo-3-methyl-2-(methylperoxymethyl)benzene

C9H11BrO2 — CID 54153864

IUPAC1-bromo-3-methyl-2-(methylperoxymethyl)benzene
SMILESCOOCc1c(C)cccc1Br
InChIInChI=1S/C9H11BrO2/c1-7-4-3-5-9(10)8(7)6-12-11-2/h3-5H,6H2,1-2H3
InChIKeyOJQYBKCZMMRWDU-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.84
Rot. Bonds3

About 1-bromo-3-methyl-2-(methylperoxymethyl)benzene

1-bromo-3-methyl-2-(methylperoxymethyl)benzene (PubChem CID 54153864) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 1-bromo-3-methyl-2-(methylperoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-methyl-2-(methylperoxymethyl)benzene
PubChem CID54153864
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name1-bromo-3-methyl-2-(methylperoxymethyl)benzene
SMILESCOOCc1c(C)cccc1Br
InChIInChI=1S/C9H11BrO2/c1-7-4-3-5-9(10)8(7)6-12-11-2/h3-5H,6H2,1-2H3
InChIKeyOJQYBKCZMMRWDU-UHFFFAOYSA-N
XLogP2.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-6-methylphenyl)methanethiol
CID 58959751
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
(2-bromo-6-methylphenyl)methanesulfonamide
CID 130648675
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine
CID 84737080
1,3-dibromo-2-(3-methoxypropyl)benzene
CID 163724839
1-bromo-2-methyl-4,5-bis(methylperoxymethyl)benzene
CID 21350842
3-bromo-2-(methoxymethyl)aniline
CID 43349731
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
1-bromo-2-(2-bromo-6-methylphenyl)-3-methylbenzene
CID 14113190
1-[3,5-dibromo-4-[(2,6-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741928
2-[(2-bromo-6-methylphenyl)methyl]-1H-imidazole
CID 58951728

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-2-(methylperoxymethyl)benzene?
The IUPAC name of 1-bromo-3-methyl-2-(methylperoxymethyl)benzene (CID 54153864) is 1-bromo-3-methyl-2-(methylperoxymethyl)benzene.
What is the SMILES notation for 1-bromo-3-methyl-2-(methylperoxymethyl)benzene?
The canonical SMILES for 1-bromo-3-methyl-2-(methylperoxymethyl)benzene is COOCc1c(C)cccc1Br.
What is the InChIKey of 1-bromo-3-methyl-2-(methylperoxymethyl)benzene?
The InChIKey is OJQYBKCZMMRWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-7-4-3-5-9(10)8(7)6-12-11-2/h3-5H,6H2,1-2H3.
What are the key properties of 1-bromo-3-methyl-2-(methylperoxymethyl)benzene?
1-bromo-3-methyl-2-(methylperoxymethyl)benzene has a molecular weight of 231.09 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-2-(methylperoxymethyl)benzene is sourced from PubChem (CID 54153864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).