methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate

C12H11ClN2O3 — CID 135303950

IUPACmethyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Cl)cc2)=NNC1=O
InChIInChI=1S/C12H11ClN2O3/c1-18-12(17)9-6-10(14-15-11(9)16)7-2-4-8(13)5-3-7/h2-5,9H,6H2,1H3,(H,15,16)
InChIKeyVPBSKFFXTZWSOB-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.35
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate

methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (PubChem CID 135303950) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
PubChem CID135303950
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Namemethyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Cl)cc2)=NNC1=O
InChIInChI=1S/C12H11ClN2O3/c1-18-12(17)9-6-10(14-15-11(9)16)7-2-4-8(13)5-3-7/h2-5,9H,6H2,1H3,(H,15,16)
InChIKeyVPBSKFFXTZWSOB-UHFFFAOYSA-N
XLogP1.35
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.35
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 methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (CID 135303950) is methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is COC(=O)C1CC(c2ccc(Cl)cc2)=NNC1=O.
What is the InChIKey of methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The InChIKey is VPBSKFFXTZWSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-18-12(17)9-6-10(14-15-11(9)16)7-2-4-8(13)5-3-7/h2-5,9H,6H2,1H3,(H,15,16).
What are the key properties of methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 135303950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).