10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C14H22BrN3 — CID 136838378

IUPAC10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCC(CC)c1nn2c(c1Br)NCC1CCCC12
InChIInChI=1S/C14H22BrN3/c1-3-9(4-2)13-12(15)14-16-8-10-6-5-7-11(10)18(14)17-13/h9-11,16H,3-8H2,1-2H3
InChIKeyFZQFKVRJBIJSJO-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.32
Rot. Bonds3

About 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 136838378) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID136838378
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCC(CC)c1nn2c(c1Br)NCC1CCCC12
InChIInChI=1S/C14H22BrN3/c1-3-9(4-2)13-12(15)14-16-8-10-6-5-7-11(10)18(14)17-13/h9-11,16H,3-8H2,1-2H3
InChIKeyFZQFKVRJBIJSJO-UHFFFAOYSA-N
XLogP4.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 136838378) is 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is CCC(CC)c1nn2c(c1Br)NCC1CCCC12.
What is the InChIKey of 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is FZQFKVRJBIJSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-3-9(4-2)13-12(15)14-16-8-10-6-5-7-11(10)18(14)17-13/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 312.26 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 136838378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).