5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid

C15H15IN2O3 — CID 80515807

IUPAC5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid
SMILESCCc1nnc(Oc2cccc(I)c2)c(C(=O)O)c1CC
InChIInChI=1S/C15H15IN2O3/c1-3-11-12(4-2)17-18-14(13(11)15(19)20)21-10-7-5-6-9(16)8-10/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyPCDBLUNPQMAJSM-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.70
Rot. Bonds5

About 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid

5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid (PubChem CID 80515807) has the molecular formula C15H15IN2O3 and a molecular weight of 398.20 g/mol. Its IUPAC name is 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid
PubChem CID80515807
Molecular FormulaC15H15IN2O3
Molecular Weight398.20 g/mol
Exact Mass398.01
IUPAC Name5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid
SMILESCCc1nnc(Oc2cccc(I)c2)c(C(=O)O)c1CC
InChIInChI=1S/C15H15IN2O3/c1-3-11-12(4-2)17-18-14(13(11)15(19)20)21-10-7-5-6-9(16)8-10/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyPCDBLUNPQMAJSM-UHFFFAOYSA-N
XLogP3.70
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.70
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

3-(3-Cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carboxylic acid
CID 171832399
Ethyl 3-phenoxy-6-phenylpyridazine-4-carboxylate
CID 6404533
5,6-Diethyl-3-(4-fluorophenoxy)pyridazine-4-carboxylic acid
CID 80517680
5,6-Diethyl-3-(2-fluorophenoxy)pyridazine-4-carboxylic acid
CID 80517801
5,6-Diethyl-3-(3-fluorophenoxy)pyridazine-4-carboxylic acid
CID 80517967
6-Acetyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid
CID 146596374
6-Iodo-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid
CID 146596379
6-Methyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxylic acid
CID 152071256
3-(3-Cyclopropyl-2-fluorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
CID 162357537
3-[3-(Difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
CID 162357614
3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxylic acid
CID 162357624
7,7-Dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid
CID 162357625

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid (CID 80515807) is 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid is CCc1nnc(Oc2cccc(I)c2)c(C(=O)O)c1CC.
What is the InChIKey of 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid?
The InChIKey is PCDBLUNPQMAJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O3/c1-3-11-12(4-2)17-18-14(13(11)15(19)20)21-10-7-5-6-9(16)8-10/h5-8H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid?
5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid has a molecular weight of 398.20 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80515807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).