5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C12H14BrN — CID 83680077

IUPAC5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESBrc1ccc2c(c1)CC1CNCC2C1
InChIInChI=1S/C12H14BrN/c13-11-1-2-12-9(5-11)3-8-4-10(12)7-14-6-8/h1-2,5,8,10,14H,3-4,6-7H2
InChIKeyJXTLHEDZENVLIO-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.70
Rot. Bonds

About 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 83680077) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID83680077
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESBrc1ccc2c(c1)CC1CNCC2C1
InChIInChI=1S/C12H14BrN/c13-11-1-2-12-9(5-11)3-8-4-10(12)7-14-6-8/h1-2,5,8,10,14H,3-4,6-7H2
InChIKeyJXTLHEDZENVLIO-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol;hydrochloride
CID 18415758
5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
CID 18415731
11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10219748
4-bromo-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene
CID 11345749
(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 15953502
(1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 50924071
(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
CID 135056683
5-bromo-2-(methylamino)-2,3-dihydro-1H-inden-1-ol
CID 83843334
5-bromo-2-pyrrolidin-3-ylaniline
CID 117103702
3-(3-bromophenyl)-5-methylpiperidine
CID 82381656
(1S,8R)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 11232816
4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]pyrrolidin-2-one
CID 106183597

Frequently Asked Questions

What is the IUPAC name of 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 83680077) is 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is Brc1ccc2c(c1)CC1CNCC2C1.
What is the InChIKey of 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is JXTLHEDZENVLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-11-1-2-12-9(5-11)3-8-4-10(12)7-14-6-8/h1-2,5,8,10,14H,3-4,6-7H2.
What are the key properties of 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 252.15 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 83680077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).