2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole

C12H15N — CID 22007691

IUPAC2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole
SMILESC1=CC2C=CC3CNCC3C2C=C1
InChIInChI=1S/C12H15N/c1-2-4-11-9(3-1)5-6-10-7-13-8-12(10)11/h1-6,9-13H,7-8H2
InChIKeyGUTNAFJPHNQOQM-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.75
Rot. Bonds

About 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole

2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole (PubChem CID 22007691) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole
PubChem CID22007691
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole
SMILESC1=CC2C=CC3CNCC3C2C=C1
InChIInChI=1S/C12H15N/c1-2-4-11-9(3-1)5-6-10-7-13-8-12(10)11/h1-6,9-13H,7-8H2
InChIKeyGUTNAFJPHNQOQM-UHFFFAOYSA-N
XLogP1.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole?
The IUPAC name of 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole (CID 22007691) is 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole.
What is the SMILES notation for 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole?
The canonical SMILES for 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole is C1=CC2C=CC3CNCC3C2C=C1.
What is the InChIKey of 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole?
The InChIKey is GUTNAFJPHNQOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-2-4-11-9(3-1)5-6-10-7-13-8-12(10)11/h1-6,9-13H,7-8H2.
What are the key properties of 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole?
2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole has a molecular weight of 173.26 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,5a,9a,9b-hexahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 22007691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).