1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

C11H13BrClN — CID 12719872

IUPAC1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESBrc1ccc(C23CNCC2C3)cc1.Cl
InChIInChI=1S/C11H12BrN.ClH/c12-10-3-1-8(2-4-10)11-5-9(11)6-13-7-11;/h1-4,9,13H,5-7H2;1H
InChIKeyXTRMJIFWPPXPBN-UHFFFAOYSA-N
MW274.59 g/mol
LogP2.73
Rot. Bonds1

About 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 12719872) has the molecular formula C11H13BrClN and a molecular weight of 274.59 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID12719872
Molecular FormulaC11H13BrClN
Molecular Weight274.59 g/mol
Exact Mass272.99
IUPAC Name1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESBrc1ccc(C23CNCC2C3)cc1.Cl
InChIInChI=1S/C11H12BrN.ClH/c12-10-3-1-8(2-4-10)11-5-9(11)6-13-7-11;/h1-4,9,13H,5-7H2;1H
InChIKeyXTRMJIFWPPXPBN-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 12719872) is 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is Brc1ccc(C23CNCC2C3)cc1.Cl.
What is the InChIKey of 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is XTRMJIFWPPXPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN.ClH/c12-10-3-1-8(2-4-10)11-5-9(11)6-13-7-11;/h1-4,9,13H,5-7H2;1H.
What are the key properties of 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 274.59 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 12719872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).