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

C13H14N2O3 — CID 5101370

IUPACethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)=NNC1=O
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)10-8-11(14-15-12(10)16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)
InChIKeyUHDWMBABBXSTIR-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.09
Rot. Bonds3

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

ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate (PubChem CID 5101370) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate
PubChem CID5101370
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)=NNC1=O
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)10-8-11(14-15-12(10)16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)
InChIKeyUHDWMBABBXSTIR-UHFFFAOYSA-N
XLogP1.09
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate (CID 5101370) is ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate is CCOC(=O)C1CC(c2ccccc2)=NNC1=O.
What is the InChIKey of ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate?
The InChIKey is UHDWMBABBXSTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-18-13(17)10-8-11(14-15-12(10)16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16).
What are the key properties of ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate?
ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-3-phenyl-4,5-dihydro-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 5101370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).