1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C15H12N4O3 — CID 9037683

IUPAC1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cnc3ccccc3n2)C(=O)N(C)C1=O
InChIInChI=1S/C15H12N4O3/c1-18-13(20)10(14(21)19(2)15(18)22)7-9-8-16-11-5-3-4-6-12(11)17-9/h3-8H,1-2H3
InChIKeyFVXYHQVZHVFYQB-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.06
Rot. Bonds1

About 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 9037683) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID9037683
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cnc3ccccc3n2)C(=O)N(C)C1=O
InChIInChI=1S/C15H12N4O3/c1-18-13(20)10(14(21)19(2)15(18)22)7-9-8-16-11-5-3-4-6-12(11)17-9/h3-8H,1-2H3
InChIKeyFVXYHQVZHVFYQB-UHFFFAOYSA-N
XLogP1.06
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-quinoxalin-2-ylmethylideneamino]isoindole-1,3-dione
CID 9212085
4-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6226192
(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 150611193
(2S,6E)-2-methyl-6-(quinoxalin-2-ylmethylidene)cyclohexan-1-one
CID 9029213
(5Z)-3-prop-2-ynyl-5-(quinoxalin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 171934188
5-[(1-ethylpyrazol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 53491331
(4Z)-2-[(E)-2-phenylethenyl]-4-(quinoxalin-2-ylmethylidene)-1,3-oxazol-5-one
CID 9052485
2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 50739965
(2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 94545441
3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
CID 54410030
5-benzylidene-1,3-dimethylimidazolidine-2,4-dione
CID 71360236
2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 50739884

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 9037683) is 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cnc3ccccc3n2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is FVXYHQVZHVFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-18-13(20)10(14(21)19(2)15(18)22)7-9-8-16-11-5-3-4-6-12(11)17-9/h3-8H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 296.29 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 9037683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).