bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

C14H10Br4O6 — CID 3025053

IUPACbis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESO=C(OCC1CO1)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC1CO1
InChIInChI=1S/C14H10Br4O6/c15-9-7(13(19)23-3-5-1-21-5)8(10(16)12(18)11(9)17)14(20)24-4-6-2-22-6/h5-6H,1-4H2
InChIKeyFQFKYMNKPKSKMX-UHFFFAOYSA-N
MW593.84 g/mol
LogP3.85
Rot. Bonds6

About bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 3025053) has the molecular formula C14H10Br4O6 and a molecular weight of 593.84 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID3025053
Molecular FormulaC14H10Br4O6
Molecular Weight593.84 g/mol
Exact Mass589.72
IUPAC Namebis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESO=C(OCC1CO1)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC1CO1
InChIInChI=1S/C14H10Br4O6/c15-9-7(13(19)23-3-5-1-21-5)8(10(16)12(18)11(9)17)14(20)24-4-6-2-22-6/h5-6H,1-4H2
InChIKeyFQFKYMNKPKSKMX-UHFFFAOYSA-N
XLogP3.85
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.84
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 3025053) is bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is O=C(OCC1CO1)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC1CO1.
What is the InChIKey of bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is FQFKYMNKPKSKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br4O6/c15-9-7(13(19)23-3-5-1-21-5)8(10(16)12(18)11(9)17)14(20)24-4-6-2-22-6/h5-6H,1-4H2.
What are the key properties of bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 593.84 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 3025053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).