ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate

C12H9BrO5 — CID 2259428

IUPACethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1C(=O)C(=O)C(Br)=C2
InChIInChI=1S/C12H9BrO5/c1-3-17-12(16)8-5(2)18-7-4-6(13)10(14)11(15)9(7)8/h4H,3H2,1-2H3
InChIKeyIPSPIVLSTCBONX-UHFFFAOYSA-N
MW313.10 g/mol
LogP2.27
Rot. Bonds2

About ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate

ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate (PubChem CID 2259428) has the molecular formula C12H9BrO5 and a molecular weight of 313.10 g/mol. Its IUPAC name is ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate
PubChem CID2259428
Molecular FormulaC12H9BrO5
Molecular Weight313.10 g/mol
Exact Mass311.96
IUPAC Nameethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1C(=O)C(=O)C(Br)=C2
InChIInChI=1S/C12H9BrO5/c1-3-17-12(16)8-5(2)18-7-4-6(13)10(14)11(15)9(7)8/h4H,3H2,1-2H3
InChIKeyIPSPIVLSTCBONX-UHFFFAOYSA-N
XLogP2.27
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(Hydroxymethyl)-6-methoxy-2-methyl-1-benzofuran-4,7-dione
CID 77050773
5-Bromo-2-methyl-benzofuran-4,7-dione
CID 3009694
Methyl 5-methoxy-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate
CID 102226313
2-Methyl-8-oxo-8H-cyclohepta[b]furan-3-carboxylic acid ethyl ester
CID 21608174
Ethyl 5-ethyl-2-methylfuran-3-carboxylate
CID 12448862
Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 11499367
3-methyl-4H,6H,7H-furo[3,2-c]pyran-4,6-dione
CID 85679404
Methyl 2-ethyl-5-formylfuran-3-carboxylate
CID 112756388
Ethyl 5-acetyl-2-methylfuran-3-carboxylate
CID 877315
Dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate
CID 14387571
Diethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate
CID 129874366
Ethyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 11629833

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate (CID 2259428) is ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1C(=O)C(=O)C(Br)=C2.
What is the InChIKey of ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate?
The InChIKey is IPSPIVLSTCBONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO5/c1-3-17-12(16)8-5(2)18-7-4-6(13)10(14)11(15)9(7)8/h4H,3H2,1-2H3.
What are the key properties of ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate?
ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate has a molecular weight of 313.10 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-methyl-4,5-dioxo-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2259428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).