[4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate

C15H15N3O9 — CID 23322605

IUPAC[4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1nc(OC(=O)OCC=C)nc(OC(=O)OCC=C)n1
InChIInChI=1S/C15H15N3O9/c1-4-7-22-13(19)25-10-16-11(26-14(20)23-8-5-2)18-12(17-10)27-15(21)24-9-6-3/h4-6H,1-3,7-9H2
InChIKeyWZQICWAZTOJGLR-UHFFFAOYSA-N
MW381.30 g/mol
LogP1.98
Rot. Bonds9

About [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate

[4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate (PubChem CID 23322605) has the molecular formula C15H15N3O9 and a molecular weight of 381.30 g/mol. Its IUPAC name is [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate
PubChem CID23322605
Molecular FormulaC15H15N3O9
Molecular Weight381.30 g/mol
Exact Mass381.08
IUPAC Name[4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1nc(OC(=O)OCC=C)nc(OC(=O)OCC=C)n1
InChIInChI=1S/C15H15N3O9/c1-4-7-22-13(19)25-10-16-11(26-14(20)23-8-5-2)18-12(17-10)27-15(21)24-9-6-3/h4-6H,1-3,7-9H2
InChIKeyWZQICWAZTOJGLR-UHFFFAOYSA-N
XLogP1.98
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4,6-Bis(prop-2-enoxy)-1,3,5-triazin-2-yl] ethyl carbonate
CID 20268121
2-(Methoxymethoxy)-4,6-bis(prop-2-enoxy)-1,3,5-triazine
CID 138591652
[4,6-Bis(prop-2-enoxy)-1,3,5-triazin-2-yl] prop-2-enoate
CID 146546674

Frequently Asked Questions

What is the IUPAC name of [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate?
The IUPAC name of [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate (CID 23322605) is [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate.
What is the SMILES notation for [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate?
The canonical SMILES for [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate is C=CCOC(=O)Oc1nc(OC(=O)OCC=C)nc(OC(=O)OCC=C)n1.
What is the InChIKey of [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate?
The InChIKey is WZQICWAZTOJGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O9/c1-4-7-22-13(19)25-10-16-11(26-14(20)23-8-5-2)18-12(17-10)27-15(21)24-9-6-3/h4-6H,1-3,7-9H2.
What are the key properties of [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate?
[4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate has a molecular weight of 381.30 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(prop-2-enoxycarbonyloxy)-1,3,5-triazin-2-yl] prop-2-enyl carbonate is sourced from PubChem (CID 23322605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).