methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate

C17H13NO3 — CID 12915418

IUPACmethyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)[n+]([O-])c2ccccc12
InChIInChI=1S/C17H13NO3/c1-21-17(19)14-11-16(12-7-3-2-4-8-12)18(20)15-10-6-5-9-13(14)15/h2-11H,1H3
InChIKeyJNCWWYQDJHYKQD-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.93
Rot. Bonds2

About methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate

methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate (PubChem CID 12915418) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate
PubChem CID12915418
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Namemethyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)[n+]([O-])c2ccccc12
InChIInChI=1S/C17H13NO3/c1-21-17(19)14-11-16(12-7-3-2-4-8-12)18(20)15-10-6-5-9-13(14)15/h2-11H,1H3
InChIKeyJNCWWYQDJHYKQD-UHFFFAOYSA-N
XLogP2.93
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate (CID 12915418) is methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate is COC(=O)c1cc(-c2ccccc2)[n+]([O-])c2ccccc12.
What is the InChIKey of methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate?
The InChIKey is JNCWWYQDJHYKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-17(19)14-11-16(12-7-3-2-4-8-12)18(20)15-10-6-5-9-13(14)15/h2-11H,1H3.
What are the key properties of methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate?
methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate is sourced from PubChem (CID 12915418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).