1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione

C12H17N3O3 — CID 12612564

IUPAC1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCC)c1=O
InChIInChI=1S/C12H17N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-5H,1-2,6-9H2,3H3
InChIKeyZIJDEADTCQKATN-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.05
Rot. Bonds6

About 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione

1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 12612564) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione
PubChem CID12612564
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCC)c1=O
InChIInChI=1S/C12H17N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-5H,1-2,6-9H2,3H3
InChIKeyZIJDEADTCQKATN-UHFFFAOYSA-N
XLogP-0.05
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione (CID 12612564) is 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CCC)c1=O.
What is the InChIKey of 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZIJDEADTCQKATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-5H,1-2,6-9H2,3H3.
What are the key properties of 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione?
1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 251.29 g/mol, XLogP of -0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-5-propyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 12612564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).