3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid

C13H11BrN2O3 — CID 107726786

IUPAC3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid
SMILESCc1cc(Oc2nnccc2C(=O)O)cc(C)c1Br
InChIInChI=1S/C13H11BrN2O3/c1-7-5-9(6-8(2)11(7)14)19-12-10(13(17)18)3-4-15-16-12/h3-6H,1-2H3,(H,17,18)
InChIKeyHMLPLPASXOSGLW-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.35
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid

3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid (PubChem CID 107726786) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid
PubChem CID107726786
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid
SMILESCc1cc(Oc2nnccc2C(=O)O)cc(C)c1Br
InChIInChI=1S/C13H11BrN2O3/c1-7-5-9(6-8(2)11(7)14)19-12-10(13(17)18)3-4-15-16-12/h3-6H,1-2H3,(H,17,18)
InChIKeyHMLPLPASXOSGLW-UHFFFAOYSA-N
XLogP3.35
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboximidamide
CID 107724658
3-(5-fluoro-2-methylphenoxy)pyridazine-4-carboxylic acid
CID 102987529
3-(2,3-dimethylphenoxy)pyridazine-4-carboxylic acid
CID 80517433
3-(2-fluoro-3-methylphenoxy)pyridazine-4-carboxylic acid
CID 107661523
4-(4-bromo-3,5-dimethylphenoxy)-2-chlorobenzoic acid
CID 107726797
3-(2-chloro-5-methylphenoxy)pyridazine-4-carboxylic acid
CID 80516980
3-(2-chloro-4-methylphenoxy)pyridazine-4-carboxylic acid
CID 80517004
3-[3-(methoxymethyl)phenoxy]pyridazine-4-carboxylic acid
CID 80518415
3-(1-bromonaphthalen-2-yl)oxypyridazine-4-carboxylic acid
CID 80515853
3-(4-nitrophenoxy)pyridazine-4-carboxylic acid
CID 80517221
2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid
CID 107722649
3-(2-iodophenoxy)pyridazine-4-carboxylic acid
CID 80517144

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid (CID 107726786) is 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid is Cc1cc(Oc2nnccc2C(=O)O)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid?
The InChIKey is HMLPLPASXOSGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-7-5-9(6-8(2)11(7)14)19-12-10(13(17)18)3-4-15-16-12/h3-6H,1-2H3,(H,17,18).
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid?
3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid has a molecular weight of 323.15 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid is sourced from PubChem (CID 107726786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).