methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate

C13H4Br4O6 — CID 46910047

IUPACmethyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate
SMILESCOC(=O)C1=CC(=O)OC12OC(=O)c1c(Br)c(Br)c(Br)c(Br)c12
InChIInChI=1S/C13H4Br4O6/c1-21-11(19)3-2-4(18)22-13(3)6-5(12(20)23-13)7(14)9(16)10(17)8(6)15/h2H,1H3
InChIKeySPBCMDXZBHQWKH-UHFFFAOYSA-N
MW575.79 g/mol
LogP3.72
Rot. Bonds1

About methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate

methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate (PubChem CID 46910047) has the molecular formula C13H4Br4O6 and a molecular weight of 575.79 g/mol. Its IUPAC name is methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate
PubChem CID46910047
Molecular FormulaC13H4Br4O6
Molecular Weight575.79 g/mol
Exact Mass571.67
IUPAC Namemethyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate
SMILESCOC(=O)C1=CC(=O)OC12OC(=O)c1c(Br)c(Br)c(Br)c(Br)c12
InChIInChI=1S/C13H4Br4O6/c1-21-11(19)3-2-4(18)22-13(3)6-5(12(20)23-13)7(14)9(16)10(17)8(6)15/h2H,1H3
InChIKeySPBCMDXZBHQWKH-UHFFFAOYSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.79
LogP ≤ 53.72
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'}

Analyze methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate with MolForge

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Related Compounds

methyl 2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 46192660
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylate
CID 11356547
methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate
CID 154176405
methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate
CID 11244017
2,2-dimethyl-5-oxofuran-3-carboxamide
CID 123657505
methyl 2-bromo-6-formamidobenzoate
CID 177168055
methyl 17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
CID 74071023
methyl 2-bromo-3-[[6-(4-chlorophenyl)-3-oxocyclohexen-1-yl]amino]benzoate
CID 22738688

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate?
The IUPAC name of methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate (CID 46910047) is methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate.
What is the SMILES notation for methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate?
The canonical SMILES for methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate is COC(=O)C1=CC(=O)OC12OC(=O)c1c(Br)c(Br)c(Br)c(Br)c12.
What is the InChIKey of methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate?
The InChIKey is SPBCMDXZBHQWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Br4O6/c1-21-11(19)3-2-4(18)22-13(3)6-5(12(20)23-13)7(14)9(16)10(17)8(6)15/h2H,1H3.
What are the key properties of methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate?
methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate has a molecular weight of 575.79 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6,7-tetrabromo-3,5'-dioxospiro[2-benzofuran-1,2'-furan]-3'-carboxylate is sourced from PubChem (CID 46910047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).