potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate

C15H12IKN2O4 — CID 70518172

IUPACpotassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCc1c(C(C)=O)c(=O)c(C(=O)[O-])nn1-c1ccccc1I.[K+]
InChIInChI=1S/C15H13IN2O4.K/c1-3-10-12(8(2)19)14(20)13(15(21)22)17-18(10)11-7-5-4-6-9(11)16;/h4-7H,3H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyQLCKXWNQPBYNMQ-UHFFFAOYSA-M
MW450.27 g/mol
LogP-2.03
Rot. Bonds4

About potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate

potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 70518172) has the molecular formula C15H12IKN2O4 and a molecular weight of 450.27 g/mol. Its IUPAC name is potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namepotassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID70518172
Molecular FormulaC15H12IKN2O4
Molecular Weight450.27 g/mol
Exact Mass449.95
IUPAC Namepotassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCc1c(C(C)=O)c(=O)c(C(=O)[O-])nn1-c1ccccc1I.[K+]
InChIInChI=1S/C15H13IN2O4.K/c1-3-10-12(8(2)19)14(20)13(15(21)22)17-18(10)11-7-5-4-6-9(11)16;/h4-7H,3H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyQLCKXWNQPBYNMQ-UHFFFAOYSA-M
XLogP-2.03
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate (CID 70518172) is potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate is CCc1c(C(C)=O)c(=O)c(C(=O)[O-])nn1-c1ccccc1I.[K+].
What is the InChIKey of potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is QLCKXWNQPBYNMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13IN2O4.K/c1-3-10-12(8(2)19)14(20)13(15(21)22)17-18(10)11-7-5-4-6-9(11)16;/h4-7H,3H2,1-2H3,(H,21,22);/q;+1/p-1.
What are the key properties of potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate?
potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 450.27 g/mol, XLogP of -2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 70518172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).