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

C11H11Cl2N — CID 11658655

IUPAC(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIInChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1
InChIKeyBSMNRYCSBFHEMQ-KCJUWKMLSA-N
MW228.12 g/mol
LogP2.85
Rot. Bonds1

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

(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 11658655) has the molecular formula C11H11Cl2N and a molecular weight of 228.12 g/mol. Its IUPAC name is (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID11658655
Molecular FormulaC11H11Cl2N
Molecular Weight228.12 g/mol
Exact Mass227.03
IUPAC Name(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIInChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1
InChIKeyBSMNRYCSBFHEMQ-KCJUWKMLSA-N
XLogP2.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 52.85
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?
The IUPAC name of (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (CID 11658655) is (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl.
What is the InChIKey of (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is BSMNRYCSBFHEMQ-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1.
What are the key properties of (1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 228.12 g/mol, XLogP of 2.85, 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 is sourced from PubChem (CID 11658655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).