diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate

C15H15NO5 — CID 13351919

IUPACdiethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
SMILESCCOC(=O)c1cc2ccccc2[n+]([O-])c1C(=O)OCC
InChIInChI=1S/C15H15NO5/c1-3-20-14(17)11-9-10-7-5-6-8-12(10)16(19)13(11)15(18)21-4-2/h5-9H,3-4H2,1-2H3
InChIKeyMAXWQMCOMRPOJK-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.83
Rot. Bonds4

About diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate

diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate (PubChem CID 13351919) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
PubChem CID13351919
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namediethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
SMILESCCOC(=O)c1cc2ccccc2[n+]([O-])c1C(=O)OCC
InChIInChI=1S/C15H15NO5/c1-3-20-14(17)11-9-10-7-5-6-8-12(10)16(19)13(11)15(18)21-4-2/h5-9H,3-4H2,1-2H3
InChIKeyMAXWQMCOMRPOJK-UHFFFAOYSA-N
XLogP1.83
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 588623
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
3-ethoxycarbonylnaphthalene-2-diazonium
CID 3698524
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
CID 161289500
ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3792437
ethyl 1-oxidoquinolin-1-ium-5-carboxylate
CID 102543972
ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate
CID 122214946
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 1-methylquinolin-1-ium-2-carboxylate bromide
CID 44887632
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063

Frequently Asked Questions

What is the IUPAC name of diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate?
The IUPAC name of diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate (CID 13351919) is diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate?
The canonical SMILES for diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate is CCOC(=O)c1cc2ccccc2[n+]([O-])c1C(=O)OCC.
What is the InChIKey of diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate?
The InChIKey is MAXWQMCOMRPOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-3-20-14(17)11-9-10-7-5-6-8-12(10)16(19)13(11)15(18)21-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate?
diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate is sourced from PubChem (CID 13351919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).