2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one

C15H23N3O — CID 10923312

IUPAC2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one
SMILESCCCCCCC12CCC(=O)N1CCc1cncn12
InChIInChI=1S/C15H23N3O/c1-2-3-4-5-8-15-9-6-14(19)17(15)10-7-13-11-16-12-18(13)15/h11-12H,2-10H2,1H3
InChIKeyUQSZEARLICPLFX-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.68
Rot. Bonds5

About 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one

2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one (PubChem CID 10923312) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one.

Molecular Properties

Compound Name2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one
PubChem CID10923312
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one
SMILESCCCCCCC12CCC(=O)N1CCc1cncn12
InChIInChI=1S/C15H23N3O/c1-2-3-4-5-8-15-9-6-14(19)17(15)10-7-13-11-16-12-18(13)15/h11-12H,2-10H2,1H3
InChIKeyUQSZEARLICPLFX-UHFFFAOYSA-N
XLogP2.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.68
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 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one?
The IUPAC name of 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one (CID 10923312) is 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one.
What is the SMILES notation for 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one?
The canonical SMILES for 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one is CCCCCCC12CCC(=O)N1CCc1cncn12.
What is the InChIKey of 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one?
The InChIKey is UQSZEARLICPLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-2-3-4-5-8-15-9-6-14(19)17(15)10-7-13-11-16-12-18(13)15/h11-12H,2-10H2,1H3.
What are the key properties of 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one?
2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one has a molecular weight of 261.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1,6,11-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-5-one is sourced from PubChem (CID 10923312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).