methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate

C11H9BrO3 — CID 23158180

IUPACmethyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C11H9BrO3/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(9)13/h2-4,9H,5H2,1H3
InChIKeyHJYFQVWOJMRKDU-UHFFFAOYSA-N
MW269.09 g/mol
LogP1.98
Rot. Bonds1

About methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate

methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 23158180) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID23158180
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Namemethyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C11H9BrO3/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(9)13/h2-4,9H,5H2,1H3
InChIKeyHJYFQVWOJMRKDU-UHFFFAOYSA-N
XLogP1.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
CID 70541252
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026
(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one
CID 58687126
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7464537
methyl 4-bromo-5-oxo-6,7-dihydrocyclopenta[c]pyridine-6-carboxylate
CID 25213092
methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684475
2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
methyl (2R)-4,5-dimethyl-3-oxo-1,2-dihydroindene-2-carboxylate
CID 640509
(2R)-6-bromo-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 93493266
methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146246442
methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 164686557

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate (CID 23158180) is methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate is COC(=O)C1Cc2cc(Br)ccc2C1=O.
What is the InChIKey of methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is HJYFQVWOJMRKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(9)13/h2-4,9H,5H2,1H3.
What are the key properties of methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate?
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 269.09 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 23158180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).