1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one

C18H17N3O4 — CID 763769

IUPAC1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one
SMILESCN1C(=O)C(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H17N3O4/c1-18(2)17(23)19(3)14-9-4-5-10-15(14)20(18)16(22)12-7-6-8-13(11-12)21(24)25/h4-11H,1-3H3
InChIKeyNISJTNNYIYXNTE-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.00
Rot. Bonds2

About 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one

1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one (PubChem CID 763769) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one.

Molecular Properties

Compound Name1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one
PubChem CID763769
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one
SMILESCN1C(=O)C(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H17N3O4/c1-18(2)17(23)19(3)14-9-4-5-10-15(14)20(18)16(22)12-7-6-8-13(11-12)21(24)25/h4-11H,1-3H3
InChIKeyNISJTNNYIYXNTE-UHFFFAOYSA-N
XLogP3.00
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one
CID 763761
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
[4-(4-Methylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 2905641
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1376890
3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2452549
4-(4-Acetylpiperazin-1-yl)-3-nitrobenzamide
CID 4969162
3-nitro-N-(3-{4-[3-({3-nitrobenzoyl}amino)propyl]-1-piperazinyl}propyl)benzamide
CID 3628956
1-{3-Fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)-1-piperazinyl]phenyl}-1-propanone
CID 2230746
4-(diethylamino)-3-nitro-N-phenylbenzamide
CID 2945792
4-((2,3-dihydro-2-oxoquinoxalin-4(1H)-yl)methyl)-N-hydroxybenzamide
CID 16661455

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one?
The IUPAC name of 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one (CID 763769) is 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one.
What is the SMILES notation for 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one?
The canonical SMILES for 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one is CN1C(=O)C(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one?
The InChIKey is NISJTNNYIYXNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-18(2)17(23)19(3)14-9-4-5-10-15(14)20(18)16(22)12-7-6-8-13(11-12)21(24)25/h4-11H,1-3H3.
What are the key properties of 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one?
1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one has a molecular weight of 339.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one is sourced from PubChem (CID 763769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).