dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate

C16H15IN2O5 — CID 14031206

IUPACdimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate
SMILESCCc1c(C(=O)OC)c(=O)c(C(=O)OC)nn1-c1ccc(I)cc1
InChIInChI=1S/C16H15IN2O5/c1-4-11-12(15(21)23-2)14(20)13(16(22)24-3)18-19(11)10-7-5-9(17)6-8-10/h5-8H,4H2,1-3H3
InChIKeySWLGKKAXEFFBNK-UHFFFAOYSA-N
MW442.21 g/mol
LogP1.97
Rot. Bonds4

About dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate

dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate (PubChem CID 14031206) has the molecular formula C16H15IN2O5 and a molecular weight of 442.21 g/mol. Its IUPAC name is dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate
PubChem CID14031206
Molecular FormulaC16H15IN2O5
Molecular Weight442.21 g/mol
Exact Mass442.00
IUPAC Namedimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate
SMILESCCc1c(C(=O)OC)c(=O)c(C(=O)OC)nn1-c1ccc(I)cc1
InChIInChI=1S/C16H15IN2O5/c1-4-11-12(15(21)23-2)14(20)13(16(22)24-3)18-19(11)10-7-5-9(17)6-8-10/h5-8H,4H2,1-3H3
InChIKeySWLGKKAXEFFBNK-UHFFFAOYSA-N
XLogP1.97
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953636
potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 70401125
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
potassium 5-acetyl-1-(4-chlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylate
CID 70517969
methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953640
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
6-ethyl-4-oxo-1-phenyl-5-propanoylpyridazine-3-carboxylic acid
CID 70472952
5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 70401102
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
5-bromo-1-(4-chlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid
CID 19806948
potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 70518172
methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate
CID 24754674

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate?
The IUPAC name of dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate (CID 14031206) is dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate is CCc1c(C(=O)OC)c(=O)c(C(=O)OC)nn1-c1ccc(I)cc1.
What is the InChIKey of dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate?
The InChIKey is SWLGKKAXEFFBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O5/c1-4-11-12(15(21)23-2)14(20)13(16(22)24-3)18-19(11)10-7-5-9(17)6-8-10/h5-8H,4H2,1-3H3.
What are the key properties of dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate?
dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate has a molecular weight of 442.21 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate is sourced from PubChem (CID 14031206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).