3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one

C18H16N2O4 — CID 660071

IUPAC3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one
SMILESC=CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21
InChIInChI=1S/C18H16N2O4/c1-3-12-24-20-16-7-5-4-6-15(16)19(22)17(18(20)21)13-8-10-14(23-2)11-9-13/h3-11H,1,12H2,2H3
InChIKeyHDDSAOUFKJPATJ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.93
Rot. Bonds5

About 3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one

3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one (PubChem CID 660071) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one
PubChem CID660071
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one
SMILESC=CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21
InChIInChI=1S/C18H16N2O4/c1-3-12-24-20-16-7-5-4-6-15(16)19(22)17(18(20)21)13-8-10-14(23-2)11-9-13/h3-11H,1,12H2,2H3
InChIKeyHDDSAOUFKJPATJ-UHFFFAOYSA-N
XLogP1.93
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one (CID 660071) is 3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one is C=CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one?
The InChIKey is HDDSAOUFKJPATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-3-12-24-20-16-7-5-4-6-15(16)19(22)17(18(20)21)13-8-10-14(23-2)11-9-13/h3-11H,1,12H2,2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one?
3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one has a molecular weight of 324.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one is sourced from PubChem (CID 660071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).