methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate

C10H9BrO4 — CID 83920481

IUPACmethyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate
SMILESCOC(=O)C1CC(=O)c2cc(Br)oc2C1
InChIInChI=1S/C10H9BrO4/c1-14-10(13)5-2-7(12)6-4-9(11)15-8(6)3-5/h4-5H,2-3H2,1H3
InChIKeyRMQWTPVCTMPQDA-UHFFFAOYSA-N
MW273.08 g/mol
LogP1.96
Rot. Bonds1

About methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate

methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate (PubChem CID 83920481) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate
PubChem CID83920481
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Namemethyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate
SMILESCOC(=O)C1CC(=O)c2cc(Br)oc2C1
InChIInChI=1S/C10H9BrO4/c1-14-10(13)5-2-7(12)6-4-9(11)15-8(6)3-5/h4-5H,2-3H2,1H3
InChIKeyRMQWTPVCTMPQDA-UHFFFAOYSA-N
XLogP1.96
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-7-fluoro-6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 67550146
methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
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methyl 3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylate
CID 177053844
methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate
CID 83915744
methyl 3,4-dihydro-2H-pyran-3-carboxylate
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methyl 3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylate
CID 142034403
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7464537
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl (2R)-7-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 142736946
methyl (3E)-3-ethylidene-4-oxocyclohexane-1-carboxylate
CID 165477777
methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate
CID 67926218
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate?
The IUPAC name of methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate (CID 83920481) is methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate is COC(=O)C1CC(=O)c2cc(Br)oc2C1.
What is the InChIKey of methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate?
The InChIKey is RMQWTPVCTMPQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-14-10(13)5-2-7(12)6-4-9(11)15-8(6)3-5/h4-5H,2-3H2,1H3.
What are the key properties of methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate?
methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate has a molecular weight of 273.08 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-oxo-6,7-dihydro-5H-1-benzofuran-6-carboxylate is sourced from PubChem (CID 83920481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).