3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid

C13H10FIN2O3 — CID 167198341

IUPAC3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid
SMILESCc1cc(F)ccc1Oc1nnc(I)c(C)c1C(=O)O
InChIInChI=1S/C13H10FIN2O3/c1-6-5-8(14)3-4-9(6)20-12-10(13(18)19)7(2)11(15)16-17-12/h3-5H,1-2H3,(H,18,19)
InChIKeyRTYJIQRNEQYCTA-UHFFFAOYSA-N
MW388.14 g/mol
LogP3.33
Rot. Bonds3

About 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid

3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid (PubChem CID 167198341) has the molecular formula C13H10FIN2O3 and a molecular weight of 388.14 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid
PubChem CID167198341
Molecular FormulaC13H10FIN2O3
Molecular Weight388.14 g/mol
Exact Mass387.97
IUPAC Name3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid
SMILESCc1cc(F)ccc1Oc1nnc(I)c(C)c1C(=O)O
InChIInChI=1S/C13H10FIN2O3/c1-6-5-8(14)3-4-9(6)20-12-10(13(18)19)7(2)11(15)16-17-12/h3-5H,1-2H3,(H,18,19)
InChIKeyRTYJIQRNEQYCTA-UHFFFAOYSA-N
XLogP3.33
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzoic acid
CID 169097100
5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 167198499
methyl 3-(4-chloro-2-methoxyphenoxy)-6-iodo-5-methylpyridazine-4-carboxylate
CID 167198513
5-bromo-3-(4-fluoro-2-methylphenoxy)pyridine-2-carboxylic acid
CID 114203062
2-(2,5-difluorophenoxy)-4,6-dimethylpyridine-3-carboxylic acid
CID 63268704
3-(4-iodophenoxy)-5,6-dimethylpyridazine-4-carboxylic acid
CID 62702753
3-(4-fluoro-2-methylphenoxy)-1H-pyrazin-2-one
CID 103241890
4-fluoro-2-methyl-1-(2-methylphenoxy)benzene
CID 69045546
2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175967839
2-amino-5-(4-fluoro-2-methylphenoxy)pyridine-4-carboxamide
CID 114195706
methyl 3-(2,4-difluorophenoxy)-6-iodopyridazine-4-carboxylate
CID 167198805
(4-fluoro-2-methylphenoxy)boronic acid
CID 14579594

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid (CID 167198341) is 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid is Cc1cc(F)ccc1Oc1nnc(I)c(C)c1C(=O)O.
What is the InChIKey of 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid?
The InChIKey is RTYJIQRNEQYCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FIN2O3/c1-6-5-8(14)3-4-9(6)20-12-10(13(18)19)7(2)11(15)16-17-12/h3-5H,1-2H3,(H,18,19).
What are the key properties of 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid?
3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid has a molecular weight of 388.14 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenoxy)-6-iodo-5-methylpyridazine-4-carboxylic acid is sourced from PubChem (CID 167198341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).