4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene

C12H14BrN — CID 11345749

IUPAC4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene
SMILESBrc1ccc2c(c1)C1CCC2CNC1
InChIInChI=1S/C12H14BrN/c13-10-3-4-11-8-1-2-9(7-14-6-8)12(11)5-10/h3-5,8-9,14H,1-2,6-7H2
InChIKeyWIONLHQEJLKJEQ-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.01
Rot. Bonds

About 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene

4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene (PubChem CID 11345749) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene
PubChem CID11345749
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene
SMILESBrc1ccc2c(c1)C1CCC2CNC1
InChIInChI=1S/C12H14BrN/c13-10-3-4-11-8-1-2-9(7-14-6-8)12(11)5-10/h3-5,8-9,14H,1-2,6-7H2
InChIKeyWIONLHQEJLKJEQ-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene (CID 11345749) is 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene is Brc1ccc2c(c1)C1CCC2CNC1.
What is the InChIKey of 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is WIONLHQEJLKJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-10-3-4-11-8-1-2-9(7-14-6-8)12(11)5-10/h3-5,8-9,14H,1-2,6-7H2.
What are the key properties of 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene?
4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 252.15 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 11345749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).