3,4,4a,7,8,8a-hexahydroquinoline

C9H13N — CID 91199138

IUPAC3,4,4a,7,8,8a-hexahydroquinoline
SMILESC1=CC2CCC=NC2CC1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h1,4,7-9H,2-3,5-6H2
InChIKeyHODOGDKQZBDIEF-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

About 3,4,4a,7,8,8a-hexahydroquinoline

3,4,4a,7,8,8a-hexahydroquinoline (PubChem CID 91199138) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3,4,4a,7,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name3,4,4a,7,8,8a-hexahydroquinoline
PubChem CID91199138
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3,4,4a,7,8,8a-hexahydroquinoline
SMILESC1=CC2CCC=NC2CC1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h1,4,7-9H,2-3,5-6H2
InChIKeyHODOGDKQZBDIEF-UHFFFAOYSA-N
XLogP2.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a,5,6-Hexahydroquinoline
CID 11062444
3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
1-Azaspiro[5.5]undeca-1,3-diene
CID 90773483
3a,4,8,9,9a,9b-hexahydro-3H-pyrrolo[3,2-c]quinoline
CID 91047369
3a,7,8,8a,9,9a-hexahydro-3H-cyclopenta[b]quinoline
CID 123552988
(4aR,8aR)-4a,5,6,7,8,8a-hexahydroquinoline
CID 164667482
2-Azaspiro[5.5]undeca-1,7-diene
CID 20403145
4a,5,6,7,8,8a-Hexahydroquinoline
CID 20587581
N-cyclohexyl-1-[(4Z)-cyclooct-4-en-1-yl]methanimine
CID 23391679
N-cyclohexyl-1-(4,6-dimethylcyclohex-3-en-1-yl)methanimine
CID 23391680
2-Cyclopentyl-2,5-dihydropyridine
CID 53805936
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,7,8,8a-hexahydroquinoline?
The IUPAC name of 3,4,4a,7,8,8a-hexahydroquinoline (CID 91199138) is 3,4,4a,7,8,8a-hexahydroquinoline.
What is the SMILES notation for 3,4,4a,7,8,8a-hexahydroquinoline?
The canonical SMILES for 3,4,4a,7,8,8a-hexahydroquinoline is C1=CC2CCC=NC2CC1.
What is the InChIKey of 3,4,4a,7,8,8a-hexahydroquinoline?
The InChIKey is HODOGDKQZBDIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h1,4,7-9H,2-3,5-6H2.
What are the key properties of 3,4,4a,7,8,8a-hexahydroquinoline?
3,4,4a,7,8,8a-hexahydroquinoline has a molecular weight of 135.21 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,7,8,8a-hexahydroquinoline is sourced from PubChem (CID 91199138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).