10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C11H16BrN3 — CID 136837349

IUPAC10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCc1nn2c(c1Br)NCC1CCCC12
InChIInChI=1S/C11H16BrN3/c1-2-8-10(12)11-13-6-7-4-3-5-9(7)15(11)14-8/h7,9,13H,2-6H2,1H3
InChIKeyALLUQNCJZTWSLX-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.97
Rot. Bonds1

About 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 136837349) has the molecular formula C11H16BrN3 and a molecular weight of 270.17 g/mol. Its IUPAC name is 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID136837349
Molecular FormulaC11H16BrN3
Molecular Weight270.17 g/mol
Exact Mass269.05
IUPAC Name10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCc1nn2c(c1Br)NCC1CCCC12
InChIInChI=1S/C11H16BrN3/c1-2-8-10(12)11-13-6-7-4-3-5-9(7)15(11)14-8/h7,9,13H,2-6H2,1H3
InChIKeyALLUQNCJZTWSLX-UHFFFAOYSA-N
XLogP2.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 136837349) is 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is CCc1nn2c(c1Br)NCC1CCCC12.
What is the InChIKey of 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is ALLUQNCJZTWSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3/c1-2-8-10(12)11-13-6-7-4-3-5-9(7)15(11)14-8/h7,9,13H,2-6H2,1H3.
What are the key properties of 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 270.17 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-11-ethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 136837349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).