2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid

C10H6F2O5 — CID 117361783

IUPAC2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc2c(cc1C(F)F)OCO2
InChIInChI=1S/C10H6F2O5/c11-9(12)5-2-7-6(16-3-17-7)1-4(5)8(13)10(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyHLXZKPRKWGBEOK-UHFFFAOYSA-N
MW244.15 g/mol
LogP1.62
Rot. Bonds3

About 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid

2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid (PubChem CID 117361783) has the molecular formula C10H6F2O5 and a molecular weight of 244.15 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid
PubChem CID117361783
Molecular FormulaC10H6F2O5
Molecular Weight244.15 g/mol
Exact Mass244.02
IUPAC Name2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc2c(cc1C(F)F)OCO2
InChIInChI=1S/C10H6F2O5/c11-9(12)5-2-7-6(16-3-17-7)1-4(5)8(13)10(14)15/h1-2,9H,3H2,(H,14,15)
InChIKeyHLXZKPRKWGBEOK-UHFFFAOYSA-N
XLogP1.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 51.62
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-oxo-2-(6-propan-2-yl-1,3-benzodioxol-5-yl)acetic acid
CID 117344317
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-oxoacetic acid
CID 117361782
3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117401121
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
2-[5-chloro-2-(difluoromethyl)phenyl]-2-oxoacetic acid
CID 117341242
2-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358414
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
6-(1-acetyloxyethyl)-1,3-benzodioxole-5-carboxylic acid
CID 59650066
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
1-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]cyclopropan-1-amine
CID 84791254
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid?
The IUPAC name of 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid (CID 117361783) is 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid is O=C(O)C(=O)c1cc2c(cc1C(F)F)OCO2.
What is the InChIKey of 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid?
The InChIKey is HLXZKPRKWGBEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2O5/c11-9(12)5-2-7-6(16-3-17-7)1-4(5)8(13)10(14)15/h1-2,9H,3H2,(H,14,15).
What are the key properties of 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid?
2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid has a molecular weight of 244.15 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 117361783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).