methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate

C11H9BrO4 — CID 141436908

IUPACmethyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(O)Cc2c(Br)cccc2C1=O
InChIInChI=1S/C11H9BrO4/c1-16-10(14)11(15)5-7-6(9(11)13)3-2-4-8(7)12/h2-4,15H,5H2,1H3
InChIKeyWSUWVBSZCOIYGW-UHFFFAOYSA-N
MW285.09 g/mol
LogP1.09
Rot. Bonds1

About methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate

methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 141436908) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate
PubChem CID141436908
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Namemethyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(O)Cc2c(Br)cccc2C1=O
InChIInChI=1S/C11H9BrO4/c1-16-10(14)11(15)5-7-6(9(11)13)3-2-4-8(7)12/h2-4,15H,5H2,1H3
InChIKeyWSUWVBSZCOIYGW-UHFFFAOYSA-N
XLogP1.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 157023406
ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 158400302
1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 78093484
4-bromo-2,2-diphenyl-3H-inden-1-one
CID 71725998
methyl 4-bromo-1-fluoro-2,3-dihydroindene-1-carboxylate
CID 102098459
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
methyl 1-amino-4-bromo-2,3-dihydroindene-1-carboxylate
CID 83913602
methyl 7-hydroxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 14546673
methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate
CID 66690076
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate (CID 141436908) is methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate is COC(=O)C1(O)Cc2c(Br)cccc2C1=O.
What is the InChIKey of methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is WSUWVBSZCOIYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-16-10(14)11(15)5-7-6(9(11)13)3-2-4-8(7)12/h2-4,15H,5H2,1H3.
What are the key properties of methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 285.09 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 141436908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).