methyl 3-bromo-5-methylbenzenecarboperoxoate

C9H9BrO3 — CID 166686866

IUPACmethyl 3-bromo-5-methylbenzenecarboperoxoate
SMILESCOOC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C9H9BrO3/c1-6-3-7(5-8(10)4-6)9(11)13-12-2/h3-5H,1-2H3
InChIKeyVTVSTVVFWAUDPL-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.48
Rot. Bonds2

About methyl 3-bromo-5-methylbenzenecarboperoxoate

methyl 3-bromo-5-methylbenzenecarboperoxoate (PubChem CID 166686866) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is methyl 3-bromo-5-methylbenzenecarboperoxoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-methylbenzenecarboperoxoate
PubChem CID166686866
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Namemethyl 3-bromo-5-methylbenzenecarboperoxoate
SMILESCOOC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C9H9BrO3/c1-6-3-7(5-8(10)4-6)9(11)13-12-2/h3-5H,1-2H3
InChIKeyVTVSTVVFWAUDPL-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
propyl 3-bromo-5-methylbenzoate
CID 115999532
3-bromo-N-methoxy-N,5-dimethylbenzamide
CID 89425186
2-(3-bromo-5-methylphenyl)-2-oxoacetic acid
CID 117358980
(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate
CID 91648478
(3-bromo-5-methylphenyl)-(2,6-difluoro-4-methoxyphenyl)methanone
CID 104850995
3-bromo-N-(3,5-dimethoxyphenyl)-5-methylbenzamide
CID 104851763
(2-bromo-4,6-dimethoxyphenyl)-(3-bromo-5-methylphenyl)methanone
CID 104851039
1-(3,5-dimethylbenzoyl)peroxypropyl 3,5-dimethylbenzenecarboperoxoate
CID 173266460
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate
CID 86815652
methyl 4-[(3-bromo-5-methylbenzoyl)amino]benzoate
CID 104852016

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-methylbenzenecarboperoxoate?
The IUPAC name of methyl 3-bromo-5-methylbenzenecarboperoxoate (CID 166686866) is methyl 3-bromo-5-methylbenzenecarboperoxoate.
What is the SMILES notation for methyl 3-bromo-5-methylbenzenecarboperoxoate?
The canonical SMILES for methyl 3-bromo-5-methylbenzenecarboperoxoate is COOC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of methyl 3-bromo-5-methylbenzenecarboperoxoate?
The InChIKey is VTVSTVVFWAUDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-6-3-7(5-8(10)4-6)9(11)13-12-2/h3-5H,1-2H3.
What are the key properties of methyl 3-bromo-5-methylbenzenecarboperoxoate?
methyl 3-bromo-5-methylbenzenecarboperoxoate has a molecular weight of 245.07 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-methylbenzenecarboperoxoate is sourced from PubChem (CID 166686866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).