6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid

C10H6ClFO4 — CID 146170145

IUPAC6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1(F)COc2ccc(Cl)cc2C1=O
InChIInChI=1S/C10H6ClFO4/c11-5-1-2-7-6(3-5)8(13)10(12,4-16-7)9(14)15/h1-3H,4H2,(H,14,15)
InChIKeyRJJOPGGRDZGPMG-UHFFFAOYSA-N
MW244.60 g/mol
LogP1.71
Rot. Bonds1

About 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid

6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid (PubChem CID 146170145) has the molecular formula C10H6ClFO4 and a molecular weight of 244.60 g/mol. Its IUPAC name is 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid
PubChem CID146170145
Molecular FormulaC10H6ClFO4
Molecular Weight244.60 g/mol
Exact Mass243.99
IUPAC Name6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1(F)COc2ccc(Cl)cc2C1=O
InChIInChI=1S/C10H6ClFO4/c11-5-1-2-7-6(3-5)8(13)10(12,4-16-7)9(14)15/h1-3H,4H2,(H,14,15)
InChIKeyRJJOPGGRDZGPMG-UHFFFAOYSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.60
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4H-1-Benzopyran-2-carboxylic acid, 6-chloro-4-oxo-
CID 21107
6-Chloro-3-formylchromone
CID 463777
6-Chlorochroman-4-one
CID 95273
(6-Chloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850064
(6-Chloro-7-fluoro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 14773403
6-Chloroflavanone
CID 236618
Ethyl 6-chloro-4-oxo-chromene-2-carboxylate
CID 217219
2-Allyloxy-5-chloro-benzoic acid
CID 1843886
2-(Acetyloxy)-5-chlorobenzoic acid
CID 2820813
5-Chloro-2-propoxybenzoic acid
CID 4350239
5-Chloro-2-(4-fluorophenoxy)benzoic acid
CID 45792410
4-Chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid
CID 156613394

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid (CID 146170145) is 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid is O=C(O)C1(F)COc2ccc(Cl)cc2C1=O.
What is the InChIKey of 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid?
The InChIKey is RJJOPGGRDZGPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFO4/c11-5-1-2-7-6(3-5)8(13)10(12,4-16-7)9(14)15/h1-3H,4H2,(H,14,15).
What are the key properties of 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid?
6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid has a molecular weight of 244.60 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-fluoro-4-oxo-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 146170145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).