ethyl 1-oxidoquinolin-1-ium-5-carboxylate

C12H11NO3 — CID 102543972

IUPACethyl 1-oxidoquinolin-1-ium-5-carboxylate
SMILESCCOC(=O)c1cccc2c1ccc[n+]2[O-]
InChIInChI=1S/C12H11NO3/c1-2-16-12(14)10-5-3-7-11-9(10)6-4-8-13(11)15/h3-8H,2H2,1H3
InChIKeyHJBQXOZVPYFEAY-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.65
Rot. Bonds2

About ethyl 1-oxidoquinolin-1-ium-5-carboxylate

ethyl 1-oxidoquinolin-1-ium-5-carboxylate (PubChem CID 102543972) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 1-oxidoquinolin-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxidoquinolin-1-ium-5-carboxylate
PubChem CID102543972
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl 1-oxidoquinolin-1-ium-5-carboxylate
SMILESCCOC(=O)c1cccc2c1ccc[n+]2[O-]
InChIInChI=1S/C12H11NO3/c1-2-16-12(14)10-5-3-7-11-9(10)6-4-8-13(11)15/h3-8H,2H2,1H3
InChIKeyHJBQXOZVPYFEAY-UHFFFAOYSA-N
XLogP1.65
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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ethyl 5-(2-methyl-1,3-oxazol-5-yl)naphthalene-1-carboxylate
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ethyl 2-ethoxy-3-methoxybenzoate
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diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
CID 13351919
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxidoquinolin-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-oxidoquinolin-1-ium-5-carboxylate (CID 102543972) is ethyl 1-oxidoquinolin-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-oxidoquinolin-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-oxidoquinolin-1-ium-5-carboxylate is CCOC(=O)c1cccc2c1ccc[n+]2[O-].
What is the InChIKey of ethyl 1-oxidoquinolin-1-ium-5-carboxylate?
The InChIKey is HJBQXOZVPYFEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-12(14)10-5-3-7-11-9(10)6-4-8-13(11)15/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-oxidoquinolin-1-ium-5-carboxylate?
ethyl 1-oxidoquinolin-1-ium-5-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxidoquinolin-1-ium-5-carboxylate is sourced from PubChem (CID 102543972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).