ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate

C15H12ClN3O5 — CID 70686363

IUPACethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1C(O)NC2=O
InChIInChI=1S/C15H12ClN3O5/c1-2-24-15(23)11-9-10(13(21)17-12(9)20)14(22)19(18-11)8-5-3-7(16)4-6-8/h3-6,12,20H,2H2,1H3,(H,17,21)
InChIKeyZMVFNGBDDDDLBZ-UHFFFAOYSA-N
MW349.73 g/mol
LogP0.80
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate (PubChem CID 70686363) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate
PubChem CID70686363
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Nameethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1C(O)NC2=O
InChIInChI=1S/C15H12ClN3O5/c1-2-24-15(23)11-9-10(13(21)17-12(9)20)14(22)19(18-11)8-5-3-7(16)4-6-8/h3-6,12,20H,2H2,1H3,(H,17,21)
InChIKeyZMVFNGBDDDDLBZ-UHFFFAOYSA-N
XLogP0.80
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate (CID 70686363) is ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1C(O)NC2=O.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate?
The InChIKey is ZMVFNGBDDDDLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-2-24-15(23)11-9-10(13(21)17-12(9)20)14(22)19(18-11)8-5-3-7(16)4-6-8/h3-6,12,20H,2H2,1H3,(H,17,21).
What are the key properties of ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate has a molecular weight of 349.73 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 70686363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).