8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate

C18H14N2O8 — CID 11760834

IUPAC8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate
SMILESCCOC(=O)c1cc2c([nH]1)C(=O)C(=O)c1c(C(=O)OC)cc(C(=O)OC)nc1-2
InChIInChI=1S/C18H14N2O8/c1-4-28-18(25)10-6-8-12-11(14(21)15(22)13(8)20-10)7(16(23)26-2)5-9(19-12)17(24)27-3/h5-6,20H,4H2,1-3H3
InChIKeyZHDKCHJHQYLIRW-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.21
Rot. Bonds4

About 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate

8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate (PubChem CID 11760834) has the molecular formula C18H14N2O8 and a molecular weight of 386.32 g/mol. Its IUPAC name is 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate.

Molecular Properties

Compound Name8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate
PubChem CID11760834
Molecular FormulaC18H14N2O8
Molecular Weight386.32 g/mol
Exact Mass386.08
IUPAC Name8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate
SMILESCCOC(=O)c1cc2c([nH]1)C(=O)C(=O)c1c(C(=O)OC)cc(C(=O)OC)nc1-2
InChIInChI=1S/C18H14N2O8/c1-4-28-18(25)10-6-8-12-11(14(21)15(22)13(8)20-10)7(16(23)26-2)5-9(19-12)17(24)27-3/h5-6,20H,4H2,1-3H3
InChIKeyZHDKCHJHQYLIRW-UHFFFAOYSA-N
XLogP1.21
TPSA141.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate
CID 11723816
bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate
CID 139165536
ethyl 4,7-dioxo-1H-indole-2-carboxylate
CID 15357934
4-O-ethyl 2-O,5-O-dimethyl pyridine-2,4,5-tricarboxylate
CID 23171065
methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate
CID 14969611
ethyl 5-methoxy-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 69225135
4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate
CID 162404153
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
methyl 5-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 12619145
2-O-ethyl 5-O-methyl 8-fluoro-4-oxo-1H-quinoline-2,5-dicarboxylate
CID 58959693
ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate
CID 70398310
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837

Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate?
The IUPAC name of 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate (CID 11760834) is 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate.
What is the SMILES notation for 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate?
The canonical SMILES for 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate is CCOC(=O)c1cc2c([nH]1)C(=O)C(=O)c1c(C(=O)OC)cc(C(=O)OC)nc1-2.
What is the InChIKey of 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate?
The InChIKey is ZHDKCHJHQYLIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O8/c1-4-28-18(25)10-6-8-12-11(14(21)15(22)13(8)20-10)7(16(23)26-2)5-9(19-12)17(24)27-3/h5-6,20H,4H2,1-3H3.
What are the key properties of 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate?
8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate has a molecular weight of 386.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate is sourced from PubChem (CID 11760834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).