5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C14H14N2O5 — CID 2179738

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O
InChIInChI=1S/C14H14N2O5/c1-15-12(17)9(13(18)16(2)14(15)19)5-8-3-4-10-11(6-8)21-7-20-10/h3-4,6,9H,5,7H2,1-2H3
InChIKeyVZKWQHSZARRBJR-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.62
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 2179738) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID2179738
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O
InChIInChI=1S/C14H14N2O5/c1-15-12(17)9(13(18)16(2)14(15)19)5-8-3-4-10-11(6-8)21-7-20-10/h3-4,6,9H,5,7H2,1-2H3
InChIKeyVZKWQHSZARRBJR-UHFFFAOYSA-N
XLogP0.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 2179738) is 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VZKWQHSZARRBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-15-12(17)9(13(18)16(2)14(15)19)5-8-3-4-10-11(6-8)21-7-20-10/h3-4,6,9H,5,7H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 290.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2179738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).