1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C13H17N3O4 — CID 20512001

IUPAC1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC2OC2C)c1=O
InChIInChI=1S/C13H17N3O4/c1-4-6-14-11(17)15(7-5-2)13(19)16(12(14)18)8-10-9(3)20-10/h4-5,9-10H,1-2,6-8H2,3H3
InChIKeyJKJKIACPWBOLSD-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.67
Rot. Bonds6

About 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 20512001) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID20512001
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC2OC2C)c1=O
InChIInChI=1S/C13H17N3O4/c1-4-6-14-11(17)15(7-5-2)13(19)16(12(14)18)8-10-9(3)20-10/h4-5,9-10H,1-2,6-8H2,3H3
InChIKeyJKJKIACPWBOLSD-UHFFFAOYSA-N
XLogP-0.67
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 20512001) is 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CC2OC2C)c1=O.
What is the InChIKey of 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JKJKIACPWBOLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-4-6-14-11(17)15(7-5-2)13(19)16(12(14)18)8-10-9(3)20-10/h4-5,9-10H,1-2,6-8H2,3H3.
What are the key properties of 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 279.30 g/mol, XLogP of -0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyloxiran-2-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20512001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).