7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C12H14BrN — CID 2757027

IUPAC7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESBrc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C12H14BrN/c13-11-7-9-3-1-5-14-6-2-4-10(8-11)12(9)14/h7-8H,1-6H2
InChIKeyPVTRKHJBWSTNOI-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.15
Rot. Bonds

About 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 2757027) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID2757027
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESBrc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C12H14BrN/c13-11-7-9-3-1-5-14-6-2-4-10(8-11)12(9)14/h7-8H,1-6H2
InChIKeyPVTRKHJBWSTNOI-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 2757027) is 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is Brc1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is PVTRKHJBWSTNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-11-7-9-3-1-5-14-6-2-4-10(8-11)12(9)14/h7-8H,1-6H2.
What are the key properties of 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 252.15 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 2757027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).