2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid

C13H15NO4 — CID 117375678

IUPAC2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid
SMILESCOc1c(C(=O)C(=O)O)ccc2c1CCCN2C
InChIInChI=1S/C13H15NO4/c1-14-7-3-4-8-10(14)6-5-9(12(8)18-2)11(15)13(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyDUQATQXKBXVGLB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.34
Rot. Bonds3

About 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid

2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid (PubChem CID 117375678) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid
PubChem CID117375678
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid
SMILESCOc1c(C(=O)C(=O)O)ccc2c1CCCN2C
InChIInChI=1S/C13H15NO4/c1-14-7-3-4-8-10(14)6-5-9(12(8)18-2)11(15)13(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyDUQATQXKBXVGLB-UHFFFAOYSA-N
XLogP1.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methoxy-1-methyl-2,3-dihydroindol-5-yl)-2-oxoacetate
CID 117412342
methyl 2-hydroxy-2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetate
CID 117417057
1-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)cyclopropan-1-ol
CID 117338640
3-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117463567
N-[(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]hydroxylamine
CID 117318550
ethyl 2-hydroxy-2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetate
CID 117447810
4-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butan-1-amine
CID 117374655
5-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 84675022
[5-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117467828
5-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 136968295
2-(4-methoxy-1-methyl-2,3-dihydroindol-5-yl)ethanamine
CID 84674503
2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117299870

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid (CID 117375678) is 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid is COc1c(C(=O)C(=O)O)ccc2c1CCCN2C.
What is the InChIKey of 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid?
The InChIKey is DUQATQXKBXVGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14-7-3-4-8-10(14)6-5-9(12(8)18-2)11(15)13(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid?
2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid is sourced from PubChem (CID 117375678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).