7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole

C19H19Cl2N — CID 19793219

IUPAC7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
SMILESClc1cccc(CC2NCC3c4ccc(Cl)cc4CCC23)c1
InChIInChI=1S/C19H19Cl2N/c20-14-3-1-2-12(8-14)9-19-17-6-4-13-10-15(21)5-7-16(13)18(17)11-22-19/h1-3,5,7-8,10,17-19,22H,4,6,9,11H2
InChIKeyBAOAEVNPOIFFBA-UHFFFAOYSA-N
MW332.27 g/mol
LogP4.85
Rot. Bonds2

About 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole

7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole (PubChem CID 19793219) has the molecular formula C19H19Cl2N and a molecular weight of 332.27 g/mol. Its IUPAC name is 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
PubChem CID19793219
Molecular FormulaC19H19Cl2N
Molecular Weight332.27 g/mol
Exact Mass331.09
IUPAC Name7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
SMILESClc1cccc(CC2NCC3c4ccc(Cl)cc4CCC23)c1
InChIInChI=1S/C19H19Cl2N/c20-14-3-1-2-12(8-14)9-19-17-6-4-13-10-15(21)5-7-16(13)18(17)11-22-19/h1-3,5,7-8,10,17-19,22H,4,6,9,11H2
InChIKeyBAOAEVNPOIFFBA-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The IUPAC name of 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole (CID 19793219) is 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole.
What is the SMILES notation for 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The canonical SMILES for 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole is Clc1cccc(CC2NCC3c4ccc(Cl)cc4CCC23)c1.
What is the InChIKey of 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The InChIKey is BAOAEVNPOIFFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N/c20-14-3-1-2-12(8-14)9-19-17-6-4-13-10-15(21)5-7-16(13)18(17)11-22-19/h1-3,5,7-8,10,17-19,22H,4,6,9,11H2.
What are the key properties of 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole has a molecular weight of 332.27 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 19793219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).