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

C9H14N2O3 — CID 54388322

IUPACpropyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCCOC(=O)C1C(=O)NN=CC1C
InChIInChI=1S/C9H14N2O3/c1-3-4-14-9(13)7-6(2)5-10-11-8(7)12/h5-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyDOEKJEPUJQSNAH-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.31
Rot. Bonds3

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

propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (PubChem CID 54388322) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
PubChem CID54388322
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namepropyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCCOC(=O)C1C(=O)NN=CC1C
InChIInChI=1S/C9H14N2O3/c1-3-4-14-9(13)7-6(2)5-10-11-8(7)12/h5-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyDOEKJEPUJQSNAH-UHFFFAOYSA-N
XLogP0.31
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The IUPAC name of propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (CID 54388322) is propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.
What is the SMILES notation for propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The canonical SMILES for propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is CCCOC(=O)C1C(=O)NN=CC1C.
What is the InChIKey of propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The InChIKey is DOEKJEPUJQSNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-14-9(13)7-6(2)5-10-11-8(7)12/h5-7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 54388322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).