potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate

C15H12IKN2O5 — CID 70401125

IUPACpotassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCc1c(CC(=O)O)c(=O)c(C(=O)[O-])nn1-c1ccc(I)cc1.[K+]
InChIInChI=1S/C15H13IN2O5.K/c1-2-11-10(7-12(19)20)14(21)13(15(22)23)17-18(11)9-5-3-8(16)4-6-9;/h3-6H,2,7H2,1H3,(H,19,20)(H,22,23);/q;+1/p-1
InChIKeyRFKWRQQVNQSAJK-UHFFFAOYSA-M
MW466.27 g/mol
LogP-2.61
Rot. Bonds5

About potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate

potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 70401125) has the molecular formula C15H12IKN2O5 and a molecular weight of 466.27 g/mol. Its IUPAC name is potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namepotassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID70401125
Molecular FormulaC15H12IKN2O5
Molecular Weight466.27 g/mol
Exact Mass465.94
IUPAC Namepotassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCc1c(CC(=O)O)c(=O)c(C(=O)[O-])nn1-c1ccc(I)cc1.[K+]
InChIInChI=1S/C15H13IN2O5.K/c1-2-11-10(7-12(19)20)14(21)13(15(22)23)17-18(11)9-5-3-8(16)4-6-9;/h3-6H,2,7H2,1H3,(H,19,20)(H,22,23);/q;+1/p-1
InChIKeyRFKWRQQVNQSAJK-UHFFFAOYSA-M
XLogP-2.61
TPSA112.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate
CID 14031206
potassium 5-acetyl-1-(4-chlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylate
CID 70517969
2-(3,5-diethyl-1-pyridin-4-ylpyrazol-4-yl)acetic acid
CID 79218684
potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 70518172
5-bromo-1-(4-chlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid
CID 19806948
methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953636
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
2-[1-(2-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 79220424
2-(2-ethyl-4-iodophenyl)acetic acid
CID 91883775
1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid
CID 70473116
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 116817944

Frequently Asked Questions

What is the IUPAC name of potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate (CID 70401125) is potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate is CCc1c(CC(=O)O)c(=O)c(C(=O)[O-])nn1-c1ccc(I)cc1.[K+].
What is the InChIKey of potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is RFKWRQQVNQSAJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13IN2O5.K/c1-2-11-10(7-12(19)20)14(21)13(15(22)23)17-18(11)9-5-3-8(16)4-6-9;/h3-6H,2,7H2,1H3,(H,19,20)(H,22,23);/q;+1/p-1.
What are the key properties of potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 466.27 g/mol, XLogP of -2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-(carboxymethyl)-6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 70401125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).