methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate

C11H8BrFO3 — CID 132580932

IUPACmethyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C11H8BrFO3/c1-16-10(15)11(13)5-6-4-7(12)2-3-8(6)9(11)14/h2-4H,5H2,1H3
InChIKeyRBVFZZDRACBYJI-UHFFFAOYSA-N
MW287.08 g/mol
LogP2.07
Rot. Bonds1

About methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate

methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate (PubChem CID 132580932) has the molecular formula C11H8BrFO3 and a molecular weight of 287.08 g/mol. Its IUPAC name is methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
PubChem CID132580932
Molecular FormulaC11H8BrFO3
Molecular Weight287.08 g/mol
Exact Mass285.96
IUPAC Namemethyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C11H8BrFO3/c1-16-10(15)11(13)5-6-4-7(12)2-3-8(6)9(11)14/h2-4H,5H2,1H3
InChIKeyRBVFZZDRACBYJI-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.08
LogP ≤ 52.07
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

3-(3-Bromophenyl)-3-oxo-propionic acid methyl ester
CID 2757151
Methyl 3-(4-bromophenyl)-3-oxopropanoate
CID 2757152
1-Oxo-2-(trifluoromethyl)indan-2-carboxylic acid methyl ester
CID 10868955
methyl 2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 11206559
tert-butyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 11265183
ethyl 2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 15210518
Ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate
CID 15893220
Ethyl 4-bromo-2-fluoro-beta-oxobenzenepropanoate
CID 21265618
Methyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 312866
Ethyl 3-(3-bromo-5-fluorophenyl)-3-oxopropanoate
CID 45790367
2-(5-bromo-1-oxo-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 20463686
2-(6-bromo-1-oxo-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 21221834

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate (CID 132580932) is methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate is COC(=O)C1(F)Cc2cc(Br)ccc2C1=O.
What is the InChIKey of methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The InChIKey is RBVFZZDRACBYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFO3/c1-16-10(15)11(13)5-6-4-7(12)2-3-8(6)9(11)14/h2-4H,5H2,1H3.
What are the key properties of methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate?
methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate has a molecular weight of 287.08 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 132580932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).