5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid

C12H9BrF2O3 — CID 151651272

IUPAC5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid
SMILESCC1c2ccc(Br)cc2C(=O)C1(C(=O)O)C(F)F
InChIInChI=1S/C12H9BrF2O3/c1-5-7-3-2-6(13)4-8(7)9(16)12(5,10(14)15)11(17)18/h2-5,10H,1H3,(H,17,18)
InChIKeyQUOGTYNUCXQVNJ-UHFFFAOYSA-N
MW319.10 g/mol
LogP3.09
Rot. Bonds2

About 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid

5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid (PubChem CID 151651272) has the molecular formula C12H9BrF2O3 and a molecular weight of 319.10 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid
PubChem CID151651272
Molecular FormulaC12H9BrF2O3
Molecular Weight319.10 g/mol
Exact Mass317.97
IUPAC Name5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid
SMILESCC1c2ccc(Br)cc2C(=O)C1(C(=O)O)C(F)F
InChIInChI=1S/C12H9BrF2O3/c1-5-7-3-2-6(13)4-8(7)9(16)12(5,10(14)15)11(17)18/h2-5,10H,1H3,(H,17,18)
InChIKeyQUOGTYNUCXQVNJ-UHFFFAOYSA-N
XLogP3.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-(hydroxymethyl)-2-phenyl-1H-indene-1,3(2H)-dione
CID 3043665
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
5-Bromo-2-trifluoroacetyl-1-indanone
CID 79020629
methyl 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 132580932
tert-butyl (2S)-6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 135027181
tert-butyl (2S)-7-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 135027711
tert-butyl (2R)-6-bromo-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
CID 139121237
tert-butyl (2S)-6-bromo-3-oxo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-indene-2-carboxylate
CID 139124082
6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid
CID 146170220
methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
CID 166443520
tert-butyl (2R)-4-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 176438873

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid?
The IUPAC name of 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid (CID 151651272) is 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid?
The canonical SMILES for 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid is CC1c2ccc(Br)cc2C(=O)C1(C(=O)O)C(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid?
The InChIKey is QUOGTYNUCXQVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2O3/c1-5-7-3-2-6(13)4-8(7)9(16)12(5,10(14)15)11(17)18/h2-5,10H,1H3,(H,17,18).
What are the key properties of 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid?
5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid has a molecular weight of 319.10 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(difluoromethyl)-1-methyl-3-oxo-1H-indene-2-carboxylic acid is sourced from PubChem (CID 151651272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).