(3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole

C15H19Cl2N — CID 53392939

IUPAC(3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C15H19Cl2N/c1-18-9-11-4-2-3-7-15(11,10-18)13-6-5-12(16)8-14(13)17/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-,15-/m0/s1
InChIKeyFCMFWPCHZOKPLR-NHYWBVRUSA-N
MW284.23 g/mol
LogP4.37
Rot. Bonds1

About (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole

(3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (PubChem CID 53392939) has the molecular formula C15H19Cl2N and a molecular weight of 284.23 g/mol. Its IUPAC name is (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
PubChem CID53392939
Molecular FormulaC15H19Cl2N
Molecular Weight284.23 g/mol
Exact Mass283.09
IUPAC Name(3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C15H19Cl2N/c1-18-9-11-4-2-3-7-15(11,10-18)13-6-5-12(16)8-14(13)17/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-,15-/m0/s1
InChIKeyFCMFWPCHZOKPLR-NHYWBVRUSA-N
XLogP4.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The IUPAC name of (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (CID 53392939) is (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.
What is the SMILES notation for (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The canonical SMILES for (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The InChIKey is FCMFWPCHZOKPLR-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H19Cl2N/c1-18-9-11-4-2-3-7-15(11,10-18)13-6-5-12(16)8-14(13)17/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-,15-/m0/s1.
What are the key properties of (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
(3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole has a molecular weight of 284.23 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is sourced from PubChem (CID 53392939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).