6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid

C10H6BrFO3 — CID 146170220

IUPAC6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid
SMILESO=C(O)C1(F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C10H6BrFO3/c11-6-1-2-7-5(3-6)4-10(12,8(7)13)9(14)15/h1-3H,4H2,(H,14,15)
InChIKeyJKBRGAOUWWNNND-UHFFFAOYSA-N
MW273.06 g/mol
LogP1.98
Rot. Bonds1

About 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid

6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid (PubChem CID 146170220) has the molecular formula C10H6BrFO3 and a molecular weight of 273.06 g/mol. Its IUPAC name is 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid
PubChem CID146170220
Molecular FormulaC10H6BrFO3
Molecular Weight273.06 g/mol
Exact Mass271.95
IUPAC Name6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid
SMILESO=C(O)C1(F)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C10H6BrFO3/c11-6-1-2-7-5(3-6)4-10(12,8(7)13)9(14)15/h1-3H,4H2,(H,14,15)
InChIKeyJKBRGAOUWWNNND-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.06
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid?
The IUPAC name of 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid (CID 146170220) is 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid?
The canonical SMILES for 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid is O=C(O)C1(F)Cc2cc(Br)ccc2C1=O.
What is the InChIKey of 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid?
The InChIKey is JKBRGAOUWWNNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFO3/c11-6-1-2-7-5(3-6)4-10(12,8(7)13)9(14)15/h1-3H,4H2,(H,14,15).
What are the key properties of 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid?
6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid has a molecular weight of 273.06 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-fluoro-3-oxo-1H-indene-2-carboxylic acid is sourced from PubChem (CID 146170220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).