(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane

C12H13Cl2N — CID 24802846

IUPAC(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESClc1ccc([C@@]23CCNC[C@@H]2C3)cc1Cl
InChIInChI=1S/C12H13Cl2N/c13-10-2-1-8(5-11(10)14)12-3-4-15-7-9(12)6-12/h1-2,5,9,15H,3-4,6-7H2/t9-,12-/m0/s1
InChIKeyOIRCMLIIRQJBKA-CABZTGNLSA-N
MW242.15 g/mol
LogP3.24
Rot. Bonds1

About (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane

(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 24802846) has the molecular formula C12H13Cl2N and a molecular weight of 242.15 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
PubChem CID24802846
Molecular FormulaC12H13Cl2N
Molecular Weight242.15 g/mol
Exact Mass241.04
IUPAC Name(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESClc1ccc([C@@]23CCNC[C@@H]2C3)cc1Cl
InChIInChI=1S/C12H13Cl2N/c13-10-2-1-8(5-11(10)14)12-3-4-15-7-9(12)6-12/h1-2,5,9,15H,3-4,6-7H2/t9-,12-/m0/s1
InChIKeyOIRCMLIIRQJBKA-CABZTGNLSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane (CID 24802846) is (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane is Clc1ccc([C@@]23CCNC[C@@H]2C3)cc1Cl.
What is the InChIKey of (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is OIRCMLIIRQJBKA-CABZTGNLSA-N. The full InChI is InChI=1S/C12H13Cl2N/c13-10-2-1-8(5-11(10)14)12-3-4-15-7-9(12)6-12/h1-2,5,9,15H,3-4,6-7H2/t9-,12-/m0/s1.
What are the key properties of (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 242.15 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 24802846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).