3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline

C12H15N — CID 56616023

IUPAC3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline
SMILESC1=CC2C=CCC3CCN=C(C1)C23
InChIInChI=1S/C12H15N/c1-3-9-5-2-6-11-12(9)10(4-1)7-8-13-11/h1-3,5,9-10,12H,4,6-8H2
InChIKeyXPEYSZHBOCVVKF-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.60
Rot. Bonds

About 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline

3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline (PubChem CID 56616023) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline.

Molecular Properties

Compound Name3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline
PubChem CID56616023
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline
SMILESC1=CC2C=CCC3CCN=C(C1)C23
InChIInChI=1S/C12H15N/c1-3-9-5-2-6-11-12(9)10(4-1)7-8-13-11/h1-3,5,9-10,12H,4,6-8H2
InChIKeyXPEYSZHBOCVVKF-UHFFFAOYSA-N
XLogP2.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline with MolForge

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Related Compounds

2,3,4,4a,5,6-Hexahydroquinoline
CID 11062444
3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
3a,7,8,8a,9,9a-hexahydro-3H-cyclopenta[b]quinoline
CID 123552988
(7R)-7-methyl-2,3,4,6,7,8-hexahydroquinoline
CID 135034300
(4aR,8aR)-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 135042631
2,3,4,4a-Tetrahydroquinoline
CID 20394214
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
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
3,3a,4,7-tetrahydro-2H-indole
CID 54297230
3,4,5,5a,6,7-hexahydro-2H-1-benzazepine
CID 54448426

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline?
The IUPAC name of 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline (CID 56616023) is 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline.
What is the SMILES notation for 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline?
The canonical SMILES for 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline is C1=CC2C=CCC3CCN=C(C1)C23.
What is the InChIKey of 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline?
The InChIKey is XPEYSZHBOCVVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-9-5-2-6-11-12(9)10(4-1)7-8-13-11/h1-3,5,9-10,12H,4,6-8H2.
What are the key properties of 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline?
3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline has a molecular weight of 173.26 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline is sourced from PubChem (CID 56616023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).