6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione

C12H17N3O3 — CID 140750328

IUPAC6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione
SMILESCCCCCCCCC12N3C(=O)N1C(=O)N2C3=O
InChIInChI=1S/C12H17N3O3/c1-2-3-4-5-6-7-8-12-13-9(16)14(12)11(18)15(12)10(13)17/h2-8H2,1H3
InChIKeyJFTUHKATNDCBDW-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.70
Rot. Bonds7

About 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione

6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione (PubChem CID 140750328) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione.

Molecular Properties

Compound Name6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione
PubChem CID140750328
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione
SMILESCCCCCCCCC12N3C(=O)N1C(=O)N2C3=O
InChIInChI=1S/C12H17N3O3/c1-2-3-4-5-6-7-8-12-13-9(16)14(12)11(18)15(12)10(13)17/h2-8H2,1H3
InChIKeyJFTUHKATNDCBDW-UHFFFAOYSA-N
XLogP2.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione?
The IUPAC name of 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione (CID 140750328) is 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione.
What is the SMILES notation for 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione?
The canonical SMILES for 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione is CCCCCCCCC12N3C(=O)N1C(=O)N2C3=O.
What is the InChIKey of 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione?
The InChIKey is JFTUHKATNDCBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-3-4-5-6-7-8-12-13-9(16)14(12)11(18)15(12)10(13)17/h2-8H2,1H3.
What are the key properties of 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione?
6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione has a molecular weight of 251.29 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione is sourced from PubChem (CID 140750328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).