2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine

C11H16N2 — CID 57280024

IUPAC2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine
SMILES[H]/N=C1/CC2CC=CC3NCC(C1)C23
InChIInChI=1S/C11H16N2/c12-9-4-7-2-1-3-10-11(7)8(5-9)6-13-10/h1,3,7-8,10-13H,2,4-6H2/b12-9-
InChIKeyWBQYDLJFZQVEBM-XFXZXTDPSA-N
MW176.26 g/mol
LogP1.58
Rot. Bonds

About 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine

2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine (PubChem CID 57280024) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine.

Molecular Properties

Compound Name2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine
PubChem CID57280024
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine
SMILES[H]/N=C1/CC2CC=CC3NCC(C1)C23
InChIInChI=1S/C11H16N2/c12-9-4-7-2-1-3-10-11(7)8(5-9)6-13-10/h1,3,7-8,10-13H,2,4-6H2/b12-9-
InChIKeyWBQYDLJFZQVEBM-XFXZXTDPSA-N
XLogP1.58
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine with MolForge

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Related Compounds

5-prop-2-enyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline
CID 20554698
6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine
CID 57037545
(5aS,8aS)-5-prop-2-enyl-3,4,4a,5,5a,6,7,8,8a,9-decahydro-2H-pyrrolo[3,4-g]quinoline
CID 57094379
(5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
CID 67915826
4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
CID 67915828
(4aS,8aR)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
CID 67915867
(4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
CID 67915868
(9aS)-2,3,4,4a,4b,5,6,8a,9,9a-decahydro-1H-carbazole
CID 68189533
(10aR)-4,4a,5,6,6a,6b,7,8,10a,11,11a,11b-dodecahydro-3H-benzo[a]carbazole
CID 68353215
1,3a,4,5,5a,6,6a,10a,10b,10c-Decahydropyrrolo[3,4-c]carbazole
CID 70289249
5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
CID 70454608
(5aS,8aS)-5-prop-2-enyl-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
CID 70454609

Frequently Asked Questions

What is the IUPAC name of 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine?
The IUPAC name of 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine (CID 57280024) is 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine.
What is the SMILES notation for 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine?
The canonical SMILES for 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine is [H]/N=C1/CC2CC=CC3NCC(C1)C23.
What is the InChIKey of 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine?
The InChIKey is WBQYDLJFZQVEBM-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H16N2/c12-9-4-7-2-1-3-10-11(7)8(5-9)6-13-10/h1,3,7-8,10-13H,2,4-6H2/b12-9-.
What are the key properties of 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine?
2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine has a molecular weight of 176.26 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine is sourced from PubChem (CID 57280024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).