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

C14H6F3NO5 — CID 22079331

IUPAC2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)cnc1C(=O)c1cc2c(c(F)c1F)OCO2
InChIInChI=1S/C14H6F3NO5/c15-5-1-7(14(20)21)11(18-3-5)12(19)6-2-8-13(23-4-22-8)10(17)9(6)16/h1-3H,4H2,(H,20,21)
InChIKeyDLWJKXMWEDGPGN-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.16
Rot. Bonds3

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

2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid (PubChem CID 22079331) has the molecular formula C14H6F3NO5 and a molecular weight of 325.20 g/mol. Its IUPAC name is 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid
PubChem CID22079331
Molecular FormulaC14H6F3NO5
Molecular Weight325.20 g/mol
Exact Mass325.02
IUPAC Name2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)cnc1C(=O)c1cc2c(c(F)c1F)OCO2
InChIInChI=1S/C14H6F3NO5/c15-5-1-7(14(20)21)11(18-3-5)12(19)6-2-8-13(23-4-22-8)10(17)9(6)16/h1-3H,4H2,(H,20,21)
InChIKeyDLWJKXMWEDGPGN-UHFFFAOYSA-N
XLogP2.16
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid (CID 22079331) is 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid is O=C(O)c1cc(F)cnc1C(=O)c1cc2c(c(F)c1F)OCO2.
What is the InChIKey of 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid?
The InChIKey is DLWJKXMWEDGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3NO5/c15-5-1-7(14(20)21)11(18-3-5)12(19)6-2-8-13(23-4-22-8)10(17)9(6)16/h1-3H,4H2,(H,20,21).
What are the key properties of 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid?
2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid has a molecular weight of 325.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 22079331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).