(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

C11H12Cl3N — CID 11680542

IUPAC(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIInChI=1S/C11H11Cl2N.ClH/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;/h1-3,8,14H,4-6H2;1H/t8-,11+;/m1./s1
InChIKeyKAGBHVBIOJBGBD-NINOIYOQSA-N
MW264.58 g/mol
LogP3.28
Rot. Bonds1

About (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride

(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 11680542) has the molecular formula C11H12Cl3N and a molecular weight of 264.58 g/mol. Its IUPAC name is (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID11680542
Molecular FormulaC11H12Cl3N
Molecular Weight264.58 g/mol
Exact Mass263.00
IUPAC Name(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIInChI=1S/C11H11Cl2N.ClH/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;/h1-3,8,14H,4-6H2;1H/t8-,11+;/m1./s1
InChIKeyKAGBHVBIOJBGBD-NINOIYOQSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 11680542) is (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl.
What is the InChIKey of (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is KAGBHVBIOJBGBD-NINOIYOQSA-N. The full InChI is InChI=1S/C11H11Cl2N.ClH/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;/h1-3,8,14H,4-6H2;1H/t8-,11+;/m1./s1.
What are the key properties of (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 264.58 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 11680542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).