[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate

C18H14Br4O4 — CID 87695669

IUPAC[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate
SMILESO=C(OOC(=O)c1cccc(CBr)c1CBr)c1cccc(CBr)c1CBr
InChIInChI=1S/C18H14Br4O4/c19-7-11-3-1-5-13(15(11)9-21)17(23)25-26-18(24)14-6-2-4-12(8-20)16(14)10-22/h1-6H,7-10H2
InChIKeyKAVJSBVAQJNGCD-UHFFFAOYSA-N
MW613.92 g/mol
LogP6.20
Rot. Bonds6

About [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate

[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate (PubChem CID 87695669) has the molecular formula C18H14Br4O4 and a molecular weight of 613.92 g/mol. Its IUPAC name is [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate.

Molecular Properties

Compound Name[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate
PubChem CID87695669
Molecular FormulaC18H14Br4O4
Molecular Weight613.92 g/mol
Exact Mass609.76
IUPAC Name[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate
SMILESO=C(OOC(=O)c1cccc(CBr)c1CBr)c1cccc(CBr)c1CBr
InChIInChI=1S/C18H14Br4O4/c19-7-11-3-1-5-13(15(11)9-21)17(23)25-26-18(24)14-6-2-4-12(8-20)16(14)10-22/h1-6H,7-10H2
InChIKeyKAVJSBVAQJNGCD-UHFFFAOYSA-N
XLogP6.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.92
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate
CID 54290065
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
bromo 2-(bromomethyl)benzoate
CID 67515406
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate
CID 91380852
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
propan-2-yl 2-ethylbenzenecarboperoxoate
CID 90357464
tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 90274823
methyl 3-acetyloxy-2-(bromomethyl)benzoate
CID 67335171
methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate
CID 171784733
1,2-bis(bromomethyl)-3-fluorobenzene
CID 14111600
(2,3-dihydroxybenzoyl) 2,3-dihydroxybenzenecarboperoxoate
CID 151078353

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate?
The IUPAC name of [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate (CID 87695669) is [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate.
What is the SMILES notation for [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate?
The canonical SMILES for [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate is O=C(OOC(=O)c1cccc(CBr)c1CBr)c1cccc(CBr)c1CBr.
What is the InChIKey of [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate?
The InChIKey is KAVJSBVAQJNGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br4O4/c19-7-11-3-1-5-13(15(11)9-21)17(23)25-26-18(24)14-6-2-4-12(8-20)16(14)10-22/h1-6H,7-10H2.
What are the key properties of [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate?
[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate has a molecular weight of 613.92 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate is sourced from PubChem (CID 87695669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).