5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione

C13H10N2O5 — CID 703523

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C13H10N2O5/c1-15-12(17)8(11(16)14-13(15)18)4-7-2-3-9-10(5-7)20-6-19-9/h2-5H,6H2,1H3,(H,14,16,18)
InChIKeyYYINFXRUJFVXOC-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.51
Rot. Bonds1

About 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione

5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 703523) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
PubChem CID703523
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C13H10N2O5/c1-15-12(17)8(11(16)14-13(15)18)4-7-2-3-9-10(5-7)20-6-19-9/h2-5H,6H2,1H3,(H,14,16,18)
InChIKeyYYINFXRUJFVXOC-UHFFFAOYSA-N
XLogP0.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
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

(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 1356679
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2274164
5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 1069769
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178157
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 5351096
1,3-benzodioxole-5-carbaldehyde;5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione;1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 159163808
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
CID 964069
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one
CID 162938933
(5Z)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5396492

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione (CID 703523) is 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione is CN1C(=O)NC(=O)C(=Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YYINFXRUJFVXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-15-12(17)8(11(16)14-13(15)18)4-7-2-3-9-10(5-7)20-6-19-9/h2-5H,6H2,1H3,(H,14,16,18).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione?
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 274.23 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 703523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).