(2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

C15H15ClN2O6 — CID 3012508

IUPAC(2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)COC(=O)c1c(CC)n([O-])c2ccc(Cl)cc2[n+]1=O
InChIInChI=1S/C15H15ClN2O6/c1-3-10-14(15(20)24-8-13(19)23-4-2)18(22)12-7-9(16)5-6-11(12)17(10)21/h5-7H,3-4,8H2,1-2H3
InChIKeyDSNVFEQWITVMTF-UHFFFAOYSA-N
MW354.75 g/mol
LogP1.84
Rot. Bonds5

About (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

(2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (PubChem CID 3012508) has the molecular formula C15H15ClN2O6 and a molecular weight of 354.75 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
PubChem CID3012508
Molecular FormulaC15H15ClN2O6
Molecular Weight354.75 g/mol
Exact Mass354.06
IUPAC Name(2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)COC(=O)c1c(CC)n([O-])c2ccc(Cl)cc2[n+]1=O
InChIInChI=1S/C15H15ClN2O6/c1-3-10-14(15(20)24-8-13(19)23-4-2)18(22)12-7-9(16)5-6-11(12)17(10)21/h5-7H,3-4,8H2,1-2H3
InChIKeyDSNVFEQWITVMTF-UHFFFAOYSA-N
XLogP1.84
TPSA103.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (CID 3012508) is (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is CCOC(=O)COC(=O)c1c(CC)n([O-])c2ccc(Cl)cc2[n+]1=O.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The InChIKey is DSNVFEQWITVMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O6/c1-3-10-14(15(20)24-8-13(19)23-4-2)18(22)12-7-9(16)5-6-11(12)17(10)21/h5-7H,3-4,8H2,1-2H3.
What are the key properties of (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
(2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate has a molecular weight of 354.75 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3012508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).