3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one

C18H18N2O5 — CID 2992374

IUPAC3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2cc(OC)ccc2OC)[n+]([O-])c2ccccc21
InChIInChI=1S/C18H18N2O5/c1-4-25-20-15-8-6-5-7-14(15)19(22)17(18(20)21)13-11-12(23-2)9-10-16(13)24-3/h5-11H,4H2,1-3H3
InChIKeyRDXDEIPDFKMWTJ-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.77
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one

3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one (PubChem CID 2992374) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one
PubChem CID2992374
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2cc(OC)ccc2OC)[n+]([O-])c2ccccc21
InChIInChI=1S/C18H18N2O5/c1-4-25-20-15-8-6-5-7-14(15)19(22)17(18(20)21)13-11-12(23-2)9-10-16(13)24-3/h5-11H,4H2,1-3H3
InChIKeyRDXDEIPDFKMWTJ-UHFFFAOYSA-N
XLogP1.77
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one (CID 2992374) is 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one is CCOn1c(=O)c(-c2cc(OC)ccc2OC)[n+]([O-])c2ccccc21.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one?
The InChIKey is RDXDEIPDFKMWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-4-25-20-15-8-6-5-7-14(15)19(22)17(18(20)21)13-11-12(23-2)9-10-16(13)24-3/h5-11H,4H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one?
3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one has a molecular weight of 342.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one is sourced from PubChem (CID 2992374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).