1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid

C13H8F2N2O5 — CID 58072341

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)O)c1=O
InChIInChI=1S/C13H8F2N2O5/c1-6-5-17(16-9(10(6)18)12(19)20)7-3-2-4-8-11(7)22-13(14,15)21-8/h2-5H,1H3,(H,19,20)
InChIKeyMITHTEDDHCCDGK-UHFFFAOYSA-N
MW310.21 g/mol
LogP1.56
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 58072341) has the molecular formula C13H8F2N2O5 and a molecular weight of 310.21 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID58072341
Molecular FormulaC13H8F2N2O5
Molecular Weight310.21 g/mol
Exact Mass310.04
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)O)c1=O
InChIInChI=1S/C13H8F2N2O5/c1-6-5-17(16-9(10(6)18)12(19)20)7-3-2-4-8-11(7)22-13(14,15)21-8/h2-5H,1H3,(H,19,20)
InChIKeyMITHTEDDHCCDGK-UHFFFAOYSA-N
XLogP1.56
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid (CID 58072341) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is MITHTEDDHCCDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O5/c1-6-5-17(16-9(10(6)18)12(19)20)7-3-2-4-8-11(7)22-13(14,15)21-8/h2-5H,1H3,(H,19,20).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 310.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 58072341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).