methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate

C13H15NO4 — CID 17229006

IUPACmethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H15NO4/c1-13(2)5-8-11(9(15)6-13)7(12(17)18-3)4-10(16)14-8/h4H,5-6H2,1-3H3,(H,14,16)
InChIKeyWCTOXNWPMWVCJI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.32
Rot. Bonds1

About methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate

methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate (PubChem CID 17229006) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate
PubChem CID17229006
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H15NO4/c1-13(2)5-8-11(9(15)6-13)7(12(17)18-3)4-10(16)14-8/h4H,5-6H2,1-3H3,(H,14,16)
InChIKeyWCTOXNWPMWVCJI-UHFFFAOYSA-N
XLogP1.32
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate (CID 17229006) is methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate is COC(=O)c1cc(=O)[nH]c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is WCTOXNWPMWVCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2)5-8-11(9(15)6-13)7(12(17)18-3)4-10(16)14-8/h4H,5-6H2,1-3H3,(H,14,16).
What are the key properties of methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate?
methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 17229006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).