11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene

C11H12BrN3 — CID 115404655

IUPAC11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCC1(C)CCc2c1nc1ncc(Br)cn21
InChIInChI=1S/C11H12BrN3/c1-11(2)4-3-8-9(11)14-10-13-5-7(12)6-15(8)10/h5-6H,3-4H2,1-2H3
InChIKeyXPMPYZKTNWBAPP-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.72
Rot. Bonds

About 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene

11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 115404655) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID115404655
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCC1(C)CCc2c1nc1ncc(Br)cn21
InChIInChI=1S/C11H12BrN3/c1-11(2)4-3-8-9(11)14-10-13-5-7(12)6-15(8)10/h5-6H,3-4H2,1-2H3
InChIKeyXPMPYZKTNWBAPP-UHFFFAOYSA-N
XLogP2.72
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 115404655) is 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene is CC1(C)CCc2c1nc1ncc(Br)cn21.
What is the InChIKey of 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is XPMPYZKTNWBAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-11(2)4-3-8-9(11)14-10-13-5-7(12)6-15(8)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene?
11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 266.14 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-5,5-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 115404655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).