3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one

C17H16N4O5 — CID 4855135

IUPAC3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C17H16N4O5/c1-17(2)16(24)18-12-5-3-4-6-13(12)20(17)15(23)10-19-9-11(21(25)26)7-8-14(19)22/h3-9H,10H2,1-2H3,(H,18,24)
InChIKeyQGDIKVITWFDFEK-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.52
Rot. Bonds3

About 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one (PubChem CID 4855135) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one
PubChem CID4855135
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C17H16N4O5/c1-17(2)16(24)18-12-5-3-4-6-13(12)20(17)15(23)10-19-9-11(21(25)26)7-8-14(19)22/h3-9H,10H2,1-2H3,(H,18,24)
InChIKeyQGDIKVITWFDFEK-UHFFFAOYSA-N
XLogP1.52
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8903306
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8896899
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 120776748
3,3-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8725457
(3aR,7aS)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952230
4-[2-(4-hydroxyphenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 87010353
3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 16573038
1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 52644489
4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 40881392
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 120738455
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
N-ethyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 9453926

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one (CID 4855135) is 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one?
The InChIKey is QGDIKVITWFDFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-17(2)16(24)18-12-5-3-4-6-13(12)20(17)15(23)10-19-9-11(21(25)26)7-8-14(19)22/h3-9H,10H2,1-2H3,(H,18,24).
What are the key properties of 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one has a molecular weight of 356.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 4855135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).