(3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole

C14H17Cl2N — CID 46701087

IUPAC(3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole
SMILESClc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIInChI=1S/C14H17Cl2N/c15-12-5-4-10(7-13(12)16)14-6-2-1-3-11(14)8-17-9-14/h4-5,7,11,17H,1-3,6,8-9H2/t11-,14+/m1/s1
InChIKeyUIBIRCANCAKLIN-RISCZKNCSA-N
MW270.20 g/mol
LogP4.02
Rot. Bonds1

About (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole

(3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole (PubChem CID 46701087) has the molecular formula C14H17Cl2N and a molecular weight of 270.20 g/mol. Its IUPAC name is (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole.

Molecular Properties

Compound Name(3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole
PubChem CID46701087
Molecular FormulaC14H17Cl2N
Molecular Weight270.20 g/mol
Exact Mass269.07
IUPAC Name(3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole
SMILESClc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIInChI=1S/C14H17Cl2N/c15-12-5-4-10(7-13(12)16)14-6-2-1-3-11(14)8-17-9-14/h4-5,7,11,17H,1-3,6,8-9H2/t11-,14+/m1/s1
InChIKeyUIBIRCANCAKLIN-RISCZKNCSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole?
The IUPAC name of (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole (CID 46701087) is (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole.
What is the SMILES notation for (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole?
The canonical SMILES for (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole is Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl.
What is the InChIKey of (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole?
The InChIKey is UIBIRCANCAKLIN-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17Cl2N/c15-12-5-4-10(7-13(12)16)14-6-2-1-3-11(14)8-17-9-14/h4-5,7,11,17H,1-3,6,8-9H2/t11-,14+/m1/s1.
What are the key properties of (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole?
(3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole has a molecular weight of 270.20 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole is sourced from PubChem (CID 46701087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).