dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate

C17H11NO6 — CID 11723816

IUPACdimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2c(n1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H11NO6/c1-23-16(21)10-7-11(17(22)24-2)18-13-12(10)8-5-3-4-6-9(8)14(19)15(13)20/h3-7H,1-2H3
InChIKeyLNIMNSLDRAQUOP-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.70
Rot. Bonds2

About dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate

dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate (PubChem CID 11723816) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate
PubChem CID11723816
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Namedimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2c(n1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H11NO6/c1-23-16(21)10-7-11(17(22)24-2)18-13-12(10)8-5-3-4-6-9(8)14(19)15(13)20/h3-7H,1-2H3
InChIKeyLNIMNSLDRAQUOP-UHFFFAOYSA-N
XLogP1.70
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate?
The IUPAC name of dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate (CID 11723816) is dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)c2c(n1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate?
The InChIKey is LNIMNSLDRAQUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c1-23-16(21)10-7-11(17(22)24-2)18-13-12(10)8-5-3-4-6-9(8)14(19)15(13)20/h3-7H,1-2H3.
What are the key properties of dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate?
dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate has a molecular weight of 325.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate is sourced from PubChem (CID 11723816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).