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

C28H26N4O11 — CID 159163808

IUPAC1,3-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
SMILESCN1C(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O.CN1C(=O)CC(=O)N(C)C1=O.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O5.C8H6O3.C6H8N2O3/c1-15-12(17)9(13(18)16(2)14(15)19)5-8-3-4-10-11(6-8)21-7-20-10;9-4-6-1-2-7-8(3-6)11-5-10-7;1-7-4(9)3-5(10)8(2)6(7)11/h3-6H,7H2,1-2H3;1-4H,5H2;3H2,1-2H3
InChIKeyKKUYYXLRMXUSES-UHFFFAOYSA-N
MW594.53 g/mol
LogP1.50
Rot. Bonds2

About 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

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 (PubChem CID 159163808) has the molecular formula C28H26N4O11 and a molecular weight of 594.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID159163808
Molecular FormulaC28H26N4O11
Molecular Weight594.53 g/mol
Exact Mass594.16
IUPAC Name1,3-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
SMILESCN1C(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O.CN1C(=O)CC(=O)N(C)C1=O.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O5.C8H6O3.C6H8N2O3/c1-15-12(17)9(13(18)16(2)14(15)19)5-8-3-4-10-11(6-8)21-7-20-10;9-4-6-1-2-7-8(3-6)11-5-10-7;1-7-4(9)3-5(10)8(2)6(7)11/h3-6H,7H2,1-2H3;1-4H,5H2;3H2,1-2H3
InChIKeyKKUYYXLRMXUSES-UHFFFAOYSA-N
XLogP1.50
TPSA169.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.53
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(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)-2-imino-3-methyl-1,3-thiazolidin-4-one
CID 2860280
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3458381
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 5400944
(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one
CID 2128330
5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 172525595
4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 1159225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O.CN1C(=O)CC(=O)N(C)C1=O.O=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is KKUYYXLRMXUSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5.C8H6O3.C6H8N2O3/c1-15-12(17)9(13(18)16(2)14(15)19)5-8-3-4-10-11(6-8)21-7-20-10;9-4-6-1-2-7-8(3-6)11-5-10-7;1-7-4(9)3-5(10)8(2)6(7)11/h3-6H,7H2,1-2H3;1-4H,5H2;3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 594.53 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159163808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).