12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C12H14BrN3 — CID 115403656

IUPAC12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCc1c(Br)ccc2nc3c(n12)CN(C)CC3
InChIInChI=1S/C12H14BrN3/c1-8-9(13)3-4-12-14-10-5-6-15(2)7-11(10)16(8)12/h3-4H,5-7H2,1-2H3
InChIKeyJYZMRXYADGIMMC-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.39
Rot. Bonds

About 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 115403656) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID115403656
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCc1c(Br)ccc2nc3c(n12)CN(C)CC3
InChIInChI=1S/C12H14BrN3/c1-8-9(13)3-4-12-14-10-5-6-15(2)7-11(10)16(8)12/h3-4H,5-7H2,1-2H3
InChIKeyJYZMRXYADGIMMC-UHFFFAOYSA-N
XLogP2.39
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 115403656) is 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is Cc1c(Br)ccc2nc3c(n12)CN(C)CC3.
What is the InChIKey of 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is JYZMRXYADGIMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-8-9(13)3-4-12-14-10-5-6-15(2)7-11(10)16(8)12/h3-4H,5-7H2,1-2H3.
What are the key properties of 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 280.17 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-4,13-dimethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 115403656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).