ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate

C17H13ClN2O4 — CID 11515736

IUPACethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C17H13ClN2O4/c1-2-24-17(21)16-15(11-7-9-12(18)10-8-11)19(22)13-5-3-4-6-14(13)20(16)23/h3-10H,2H2,1H3
InChIKeyQXFKZUTZJWGJGG-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.40
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate

ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate (PubChem CID 11515736) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
PubChem CID11515736
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Nameethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C17H13ClN2O4/c1-2-24-17(21)16-15(11-7-9-12(18)10-8-11)19(22)13-5-3-4-6-14(13)20(16)23/h3-10H,2H2,1H3
InChIKeyQXFKZUTZJWGJGG-UHFFFAOYSA-N
XLogP3.40
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate (CID 11515736) is ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate?
The InChIKey is QXFKZUTZJWGJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-2-24-17(21)16-15(11-7-9-12(18)10-8-11)19(22)13-5-3-4-6-14(13)20(16)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate?
ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate has a molecular weight of 344.75 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate is sourced from PubChem (CID 11515736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).