ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate

C13H12Cl2N2O3 — CID 2765443

IUPACethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(Cl)c(Cl)c2)=NNC1=O
InChIInChI=1S/C13H12Cl2N2O3/c1-2-20-13(19)8-6-11(16-17-12(8)18)7-3-4-9(14)10(15)5-7/h3-5,8H,2,6H2,1H3,(H,17,18)
InChIKeyZZCFGRJYCNNHOG-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.40
Rot. Bonds3

About ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate

ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (PubChem CID 2765443) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
PubChem CID2765443
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(Cl)c(Cl)c2)=NNC1=O
InChIInChI=1S/C13H12Cl2N2O3/c1-2-20-13(19)8-6-11(16-17-12(8)18)7-3-4-9(14)10(15)5-7/h3-5,8H,2,6H2,1H3,(H,17,18)
InChIKeyZZCFGRJYCNNHOG-UHFFFAOYSA-N
XLogP2.40
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.40
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

Ethyl 6-(4-chlorophenyl)-3-oxo-2,3,4,5-tetrahydro-4-pyridazinecarboxylate
CID 2765442
Ethyl 3-oxo-6-phenyl-2,3,4,5-tetrahydro-4-pyridazinecarboxylate
CID 5101370
(4R)-3-(3,4-dichlorophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 86273155
3-(3,4-dichlorophenyl)-4-hydroxy-4,5-dihydro-1H-pyridazin-6-one
CID 13502286
3-(3,4-dichlorophenyl)-5-methoxy-4,5-dihydro-1H-pyridazin-6-one
CID 13502291
ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate
CID 87585661
Ethyl 3-[2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate
CID 91225476
3-(3,4-dichlorophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 123761030
methyl 3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
CID 135303950
ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
CID 164896838
ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
CID 1472154
ethyl (5R)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
CID 1472155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The IUPAC name of ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (CID 2765443) is ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is CCOC(=O)C1CC(c2ccc(Cl)c(Cl)c2)=NNC1=O.
What is the InChIKey of ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The InChIKey is ZZCFGRJYCNNHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-2-20-13(19)8-6-11(16-17-12(8)18)7-3-4-9(14)10(15)5-7/h3-5,8H,2,6H2,1H3,(H,17,18).
What are the key properties of ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate has a molecular weight of 315.16 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 2765443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).