1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one

C24H21N3O6 — CID 2199211

IUPAC1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one
SMILESCCCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C24H21N3O6/c1-2-15-32-20-13-9-18(10-14-20)23-24(28)26(22-6-4-3-5-21(22)25(23)29)33-16-17-7-11-19(12-8-17)27(30)31/h3-14H,2,15-16H2,1H3
InChIKeyFEFNZGCYABHSHL-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.63
Rot. Bonds8

About 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one

1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one (PubChem CID 2199211) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one
PubChem CID2199211
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one
SMILESCCCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C24H21N3O6/c1-2-15-32-20-13-9-18(10-14-20)23-24(28)26(22-6-4-3-5-21(22)25(23)29)33-16-17-7-11-19(12-8-17)27(30)31/h3-14H,2,15-16H2,1H3
InChIKeyFEFNZGCYABHSHL-UHFFFAOYSA-N
XLogP3.63
TPSA110.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one?
The IUPAC name of 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one (CID 2199211) is 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one.
What is the SMILES notation for 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one?
The canonical SMILES for 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one is CCCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one?
The InChIKey is FEFNZGCYABHSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-2-15-32-20-13-9-18(10-14-20)23-24(28)26(22-6-4-3-5-21(22)25(23)29)33-16-17-7-11-19(12-8-17)27(30)31/h3-14H,2,15-16H2,1H3.
What are the key properties of 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one?
1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one has a molecular weight of 447.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methoxy]-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one is sourced from PubChem (CID 2199211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).