ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate

C8H12N2O3 — CID 162520404

IUPACethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate
SMILESCCOC(=O)C1CC(=O)NN=C1C
InChIInChI=1S/C8H12N2O3/c1-3-13-8(12)6-4-7(11)10-9-5(6)2/h6H,3-4H2,1-2H3,(H,10,11)
InChIKeyWNLLHCQTNMITDJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.06
Rot. Bonds2

About ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate

ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate (PubChem CID 162520404) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate
PubChem CID162520404
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate
SMILESCCOC(=O)C1CC(=O)NN=C1C
InChIInChI=1S/C8H12N2O3/c1-3-13-8(12)6-4-7(11)10-9-5(6)2/h6H,3-4H2,1-2H3,(H,10,11)
InChIKeyWNLLHCQTNMITDJ-UHFFFAOYSA-N
XLogP0.06
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate?
The IUPAC name of ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate (CID 162520404) is ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate is CCOC(=O)C1CC(=O)NN=C1C.
What is the InChIKey of ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate?
The InChIKey is WNLLHCQTNMITDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-13-8(12)6-4-7(11)10-9-5(6)2/h6H,3-4H2,1-2H3,(H,10,11).
What are the key properties of ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate?
ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate is sourced from PubChem (CID 162520404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).