[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate

C21H22N4O6 — CID 4299626

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-4-22-14-10-9-13(11-17(14)25(29)30)19(27)31-12-18(26)24-16-8-6-5-7-15(16)23-20(28)21(24,2)3/h5-11,22H,4,12H2,1-3H3,(H,23,28)
InChIKeyLTVADSXYTHRAMX-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.95
Rot. Bonds6

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (PubChem CID 4299626) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
PubChem CID4299626
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-4-22-14-10-9-13(11-17(14)25(29)30)19(27)31-12-18(26)24-16-8-6-5-7-15(16)23-20(28)21(24,2)3/h5-11,22H,4,12H2,1-3H3,(H,23,28)
InChIKeyLTVADSXYTHRAMX-UHFFFAOYSA-N
XLogP2.95
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 3512061
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 16522438
1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55459255
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
CID 16539809
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382604
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650899
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 2474950
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 6213330
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
CID 23882023
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (CID 4299626) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is LTVADSXYTHRAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-4-22-14-10-9-13(11-17(14)25(29)30)19(27)31-12-18(26)24-16-8-6-5-7-15(16)23-20(28)21(24,2)3/h5-11,22H,4,12H2,1-3H3,(H,23,28).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 426.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 4299626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).