5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

C13H17BrN2 — CID 118055191

IUPAC5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC1(C)CN2CCNCc3ccc(Br)c1c32
InChIInChI=1S/C13H17BrN2/c1-13(2)8-16-6-5-15-7-9-3-4-10(14)11(13)12(9)16/h3-4,15H,5-8H2,1-2H3
InChIKeyBOWKYNAGSRTBAU-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.65
Rot. Bonds

About 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 118055191) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID118055191
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC1(C)CN2CCNCc3ccc(Br)c1c32
InChIInChI=1S/C13H17BrN2/c1-13(2)8-16-6-5-15-7-9-3-4-10(14)11(13)12(9)16/h3-4,15H,5-8H2,1-2H3
InChIKeyBOWKYNAGSRTBAU-UHFFFAOYSA-N
XLogP2.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 118055191) is 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is CC1(C)CN2CCNCc3ccc(Br)c1c32.
What is the InChIKey of 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is BOWKYNAGSRTBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-13(2)8-16-6-5-15-7-9-3-4-10(14)11(13)12(9)16/h3-4,15H,5-8H2,1-2H3.
What are the key properties of 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene has a molecular weight of 281.20 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 118055191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).