ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate

C17H15NO5 — CID 12724133

IUPACethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(=O)[nH]c3c(C)c(C)ccc3c2o1
InChIInChI=1S/C17H15NO5/c1-4-22-17(21)12-7-11(19)13-15(23-12)10-6-5-8(2)9(3)14(10)18-16(13)20/h5-7H,4H2,1-3H3,(H,18,20)
InChIKeyOBIXUTKFTBMVJT-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.43
Rot. Bonds2

About ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate

ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate (PubChem CID 12724133) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
PubChem CID12724133
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Nameethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(=O)[nH]c3c(C)c(C)ccc3c2o1
InChIInChI=1S/C17H15NO5/c1-4-22-17(21)12-7-11(19)13-15(23-12)10-6-5-8(2)9(3)14(10)18-16(13)20/h5-7H,4H2,1-3H3,(H,18,20)
InChIKeyOBIXUTKFTBMVJT-UHFFFAOYSA-N
XLogP2.43
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate?
The IUPAC name of ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate (CID 12724133) is ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate is CCOC(=O)c1cc(=O)c2c(=O)[nH]c3c(C)c(C)ccc3c2o1.
What is the InChIKey of ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate?
The InChIKey is OBIXUTKFTBMVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-4-22-17(21)12-7-11(19)13-15(23-12)10-6-5-8(2)9(3)14(10)18-16(13)20/h5-7H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate?
ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate is sourced from PubChem (CID 12724133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).