2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid

C13H9N3O4 — CID 80516276

IUPAC2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Oc1nnccc1C#N
InChIInChI=1S/C13H9N3O4/c1-19-10-4-2-3-9(13(17)18)11(10)20-12-8(7-14)5-6-15-16-12/h2-6H,1H3,(H,17,18)
InChIKeyPUAYUACYMIRFFZ-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.85
Rot. Bonds4

About 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid

2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid (PubChem CID 80516276) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid
PubChem CID80516276
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Oc1nnccc1C#N
InChIInChI=1S/C13H9N3O4/c1-19-10-4-2-3-9(13(17)18)11(10)20-12-8(7-14)5-6-15-16-12/h2-6H,1H3,(H,17,18)
InChIKeyPUAYUACYMIRFFZ-UHFFFAOYSA-N
XLogP1.85
TPSA105.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-carbamoyl-2-pyridinyl)oxy]-3-methoxybenzoic acid
CID 61395782
3-(3-hydroxy-2-methylphenoxy)pyridazine-4-carbonitrile
CID 80516417
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
N-[2-(4-cyanopyridazin-3-yl)oxyphenyl]acetamide
CID 80510052
3-(2,3-dichlorophenoxy)pyridazine-4-carbonitrile
CID 80510176
3-(2-chlorophenoxy)pyridazine-4-carbonitrile
CID 80510196
2-(2,3-dimethoxyphenoxy)pyridine-3-carboxylic acid
CID 46779210
3-methoxy-2-pyrazin-2-yloxybenzoic acid
CID 61395817
3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 103080461
3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510977
2-(2-cyanocyclohexyl)oxy-3-methoxybenzoic acid
CID 117054033
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585664

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid?
The IUPAC name of 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid (CID 80516276) is 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid.
What is the SMILES notation for 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid?
The canonical SMILES for 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1Oc1nnccc1C#N.
What is the InChIKey of 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid?
The InChIKey is PUAYUACYMIRFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c1-19-10-4-2-3-9(13(17)18)11(10)20-12-8(7-14)5-6-15-16-12/h2-6H,1H3,(H,17,18).
What are the key properties of 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid?
2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid has a molecular weight of 271.23 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid is sourced from PubChem (CID 80516276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).