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

C11H15BrN2 — CID 57037545

IUPAC6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine
SMILES[H]/N=C1\CC2CNC3C=CC(Br)C(C1)C23
InChIInChI=1S/C11H15BrN2/c12-9-1-2-10-11-6(5-14-10)3-7(13)4-8(9)11/h1-2,6,8-11,13-14H,3-5H2/b13-7+
InChIKeyNSFFIILVDSRVGN-NTUHNPAUSA-N
MW255.16 g/mol
LogP1.95
Rot. Bonds

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

6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine (PubChem CID 57037545) has the molecular formula C11H15BrN2 and a molecular weight of 255.16 g/mol. Its IUPAC name is 6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine.

Molecular Properties

Compound Name6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine
PubChem CID57037545
Molecular FormulaC11H15BrN2
Molecular Weight255.16 g/mol
Exact Mass254.04
IUPAC Name6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine
SMILES[H]/N=C1\CC2CNC3C=CC(Br)C(C1)C23
InChIInChI=1S/C11H15BrN2/c12-9-1-2-10-11-6(5-14-10)3-7(13)4-8(9)11/h1-2,6,8-11,13-14H,3-5H2/b13-7+
InChIKeyNSFFIILVDSRVGN-NTUHNPAUSA-N
XLogP1.95
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine
CID 57280024

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine?
The IUPAC name of 6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine (CID 57037545) is 6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine.
What is the SMILES notation for 6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine?
The canonical SMILES for 6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine is [H]/N=C1\CC2CNC3C=CC(Br)C(C1)C23.
What is the InChIKey of 6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine?
The InChIKey is NSFFIILVDSRVGN-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H15BrN2/c12-9-1-2-10-11-6(5-14-10)3-7(13)4-8(9)11/h1-2,6,8-11,13-14H,3-5H2/b13-7+.
What are the key properties of 6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine?
6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine has a molecular weight of 255.16 g/mol, XLogP of 1.95, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2a,3,5,5a,6,8a,9-octahydro-1H-benzo[cd]indol-4-imine is sourced from PubChem (CID 57037545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).