2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid

C15H8F2O5 — CID 22079252

IUPAC2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1cc2c(c(F)c1F)OCO2
InChIInChI=1S/C15H8F2O5/c16-11-9(5-10-14(12(11)17)22-6-21-10)13(18)7-3-1-2-4-8(7)15(19)20/h1-5H,6H2,(H,19,20)
InChIKeyZFKDCDGOGNEELG-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.62
Rot. Bonds3

About 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid

2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid (PubChem CID 22079252) has the molecular formula C15H8F2O5 and a molecular weight of 306.22 g/mol. Its IUPAC name is 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid
PubChem CID22079252
Molecular FormulaC15H8F2O5
Molecular Weight306.22 g/mol
Exact Mass306.03
IUPAC Name2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1cc2c(c(F)c1F)OCO2
InChIInChI=1S/C15H8F2O5/c16-11-9(5-10-14(12(11)17)22-6-21-10)13(18)7-3-1-2-4-8(7)15(19)20/h1-5H,6H2,(H,19,20)
InChIKeyZFKDCDGOGNEELG-UHFFFAOYSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid
CID 22079331
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
6-hydroxy-1,3-benzodioxole-4-carboxylic acid
CID 117278994
7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
CID 84681314
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
2-(5-fluoro-2,4-dihydroxy-3-methylbenzoyl)benzoic acid
CID 22223346
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
benzene;1,3-benzodioxole
CID 158998325

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid?
The IUPAC name of 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid (CID 22079252) is 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid.
What is the SMILES notation for 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid?
The canonical SMILES for 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1cc2c(c(F)c1F)OCO2.
What is the InChIKey of 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid?
The InChIKey is ZFKDCDGOGNEELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2O5/c16-11-9(5-10-14(12(11)17)22-6-21-10)13(18)7-3-1-2-4-8(7)15(19)20/h1-5H,6H2,(H,19,20).
What are the key properties of 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid?
2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid has a molecular weight of 306.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid is sourced from PubChem (CID 22079252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).