12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene

C12H17N3O3 — CID 70493004

IUPAC12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene
SMILESC=CCOc1nc2nc(n1)OCCCCCCO2
InChIInChI=1S/C12H17N3O3/c1-2-7-16-10-13-11-15-12(14-10)18-9-6-4-3-5-8-17-11/h2H,1,3-9H2
InChIKeyYXYAKXLORDWHFJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.77
Rot. Bonds3

About 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene

12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene (PubChem CID 70493004) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene.

Molecular Properties

Compound Name12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene
PubChem CID70493004
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene
SMILESC=CCOc1nc2nc(n1)OCCCCCCO2
InChIInChI=1S/C12H17N3O3/c1-2-7-16-10-13-11-15-12(14-10)18-9-6-4-3-5-8-17-11/h2H,1,3-9H2
InChIKeyYXYAKXLORDWHFJ-UHFFFAOYSA-N
XLogP1.77
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Triallyl cyanurate
CID 7555
2,4-Bis(allyloxy)-6-chloro-1,3,5-triazine
CID 84514
2,4-Dimethoxy-6-allyloxy-sym-triazine
CID 13141333
4,6-Bis(allyloxy)-2-methoxy-1,3,5-triazine
CID 6452248
4,6-Di(allyloxy)-2-(octadecyloxy)-1,3,5-triazine
CID 6455359
4,6-Diallyloxy-2-decyloxy-1,3,5-triazine
CID 16205645
2,4-Di(allyloxy)-6-(tetradecyloxy)-1,3,5-triazine
CID 16205995
2-Chloro-4-pentoxy-6-prop-2-enoxy-1,3,5-triazine
CID 10355128
2-Hexadecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine
CID 20284582
2-Dodecoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine
CID 20284596
2-[6-[[4,6-Bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(prop-2-enoxy)-1,3,5-triazine
CID 20427245
2,4-Diethoxy-6-prop-2-enoxy-1,3,5-triazine
CID 21489715

Frequently Asked Questions

What is the IUPAC name of 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene?
The IUPAC name of 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene (CID 70493004) is 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene.
What is the SMILES notation for 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene?
The canonical SMILES for 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene is C=CCOc1nc2nc(n1)OCCCCCCO2.
What is the InChIKey of 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene?
The InChIKey is YXYAKXLORDWHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-7-16-10-13-11-15-12(14-10)18-9-6-4-3-5-8-17-11/h2H,1,3-9H2.
What are the key properties of 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene?
12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene has a molecular weight of 251.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-prop-2-enoxy-2,9-dioxa-11,13,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-triene is sourced from PubChem (CID 70493004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).