dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

C10H6Br4O4 — CID 21389909

IUPACdimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C10H6Br4O4/c1-17-9(15)3-4(10(16)18-2)6(12)8(14)7(13)5(3)11/h1-2H3
InChIKeyGNBQLLNMXUOVRU-UHFFFAOYSA-N
MW509.77 g/mol
LogP4.31
Rot. Bonds2

About dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 21389909) has the molecular formula C10H6Br4O4 and a molecular weight of 509.77 g/mol. Its IUPAC name is dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID21389909
Molecular FormulaC10H6Br4O4
Molecular Weight509.77 g/mol
Exact Mass505.70
IUPAC Namedimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C10H6Br4O4/c1-17-9(15)3-4(10(16)18-2)6(12)8(14)7(13)5(3)11/h1-2H3
InChIKeyGNBQLLNMXUOVRU-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 21389909) is dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OC.
What is the InChIKey of dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is GNBQLLNMXUOVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br4O4/c1-17-9(15)3-4(10(16)18-2)6(12)8(14)7(13)5(3)11/h1-2H3.
What are the key properties of dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 509.77 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 21389909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).