2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid

C9H4F2O5 — CID 117331845

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H4F2O5/c10-9(11)15-5-2-1-4(3-6(5)16-9)7(12)8(13)14/h1-3H,(H,13,14)
InChIKeyCGSWBSHKZIHLTC-UHFFFAOYSA-N
MW230.12 g/mol
LogP1.28
Rot. Bonds2

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid (PubChem CID 117331845) has the molecular formula C9H4F2O5 and a molecular weight of 230.12 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
PubChem CID117331845
Molecular FormulaC9H4F2O5
Molecular Weight230.12 g/mol
Exact Mass230.00
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H4F2O5/c10-9(11)15-5-2-1-4(3-6(5)16-9)7(12)8(13)14/h1-3H,(H,13,14)
InChIKeyCGSWBSHKZIHLTC-UHFFFAOYSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 116998293
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 116998310
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862154
1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione
CID 87727954
2,2-difluoro-1,3-benzodioxol-5-ol
CID 67356342
5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane
CID 158592290
2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
CID 116998327
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 74226075

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid (CID 117331845) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid is O=C(O)C(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
The InChIKey is CGSWBSHKZIHLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2O5/c10-9(11)15-5-2-1-4(3-6(5)16-9)7(12)8(13)14/h1-3H,(H,13,14).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid has a molecular weight of 230.12 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117331845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).