2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine

C12H14N2 — CID 57258148

IUPAC2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine
SMILES[H]/N=C1\CC2=CC=CC3CCN=C(C1)C23
InChIInChI=1S/C12H14N2/c13-10-6-9-3-1-2-8-4-5-14-11(7-10)12(8)9/h1-3,8,12-13H,4-7H2/b13-10+
InChIKeyLIVHRGIIJCNUOC-JLHYYAGUSA-N
MW186.26 g/mol
LogP2.37
Rot. Bonds

About 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine

2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine (PubChem CID 57258148) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine.

Molecular Properties

Compound Name2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine
PubChem CID57258148
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine
SMILES[H]/N=C1\CC2=CC=CC3CCN=C(C1)C23
InChIInChI=1S/C12H14N2/c13-10-6-9-3-1-2-8-4-5-14-11(7-10)12(8)9/h1-3,8,12-13H,4-7H2/b13-10+
InChIKeyLIVHRGIIJCNUOC-JLHYYAGUSA-N
XLogP2.37
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a,5,5a,9a,10-Octahydrobenzo[g]quinoline
CID 54082294
1,4,6,6a,10a,10b-Hexahydrobenzo[c][1,6]naphthyridine
CID 53805899
1,2,3,5,6,6a,10a,10b-Octahydrobenzo[f]quinoline
CID 53959657
1,2,3,4,8a,9,9a,10a-Octahydroacridine
CID 54052890
(4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline
CID 54082293
10-Azatricyclo[7.3.1.02,7]trideca-3,5,9-triene
CID 54134840
2,4,9a,9b-tetrahydro-1H-benzo[e]indole
CID 54265109
2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole
CID 57068399
3,4,6,6a,7,10b-Hexahydrobenzo[c][1,6]naphthyridine
CID 57100469
1,2,3,4,6,7,8,10b-Octahydrophenanthridine
CID 57323299
3,4,6,6a,10a,10b-Hexahydrophenanthridine
CID 91089479
1-Cyclohexa-2,4-dien-1-yl-6-methyl-3,4,6,7-tetrahydroisoquinoline
CID 129044651

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine?
The IUPAC name of 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine (CID 57258148) is 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine.
What is the SMILES notation for 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine?
The canonical SMILES for 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine is [H]/N=C1\CC2=CC=CC3CCN=C(C1)C23.
What is the InChIKey of 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine?
The InChIKey is LIVHRGIIJCNUOC-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H14N2/c13-10-6-9-3-1-2-8-4-5-14-11(7-10)12(8)9/h1-3,8,12-13H,4-7H2/b13-10+.
What are the key properties of 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine?
2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine has a molecular weight of 186.26 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7,9,9b-hexahydrobenzo[de]quinolin-8-imine is sourced from PubChem (CID 57258148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).