3,4,4a,5,8,8a-hexahydroquinoline

C9H13N — CID 91259305

IUPAC3,4,4a,5,8,8a-hexahydroquinoline
SMILESC1=CCC2N=CCCC2C1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,7-9H,3-6H2
InChIKeyGZYRQIZTZCBIRV-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

About 3,4,4a,5,8,8a-hexahydroquinoline

3,4,4a,5,8,8a-hexahydroquinoline (PubChem CID 91259305) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3,4,4a,5,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name3,4,4a,5,8,8a-hexahydroquinoline
PubChem CID91259305
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3,4,4a,5,8,8a-hexahydroquinoline
SMILESC1=CCC2N=CCCC2C1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,7-9H,3-6H2
InChIKeyGZYRQIZTZCBIRV-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
2-Azabicyclo[3.2.1]octa-2,6-diene
CID 12471325
2,3-Diethyl-2,3-dihydropyridine
CID 53814937
3,5,6,8a-Tetrahydroquinoline
CID 90716025
3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
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
2-cyclohex-3-en-1-yl-N-cyclohexylethanimine oxide
CID 134876689
(4aR,8aR)-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 135042631
(4aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
CID 138970054
(4aR,8aR)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
CID 162420089
(4aR,8aR)-4a,5,6,7,8,8a-hexahydroquinoline
CID 164667482

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,8,8a-hexahydroquinoline?
The IUPAC name of 3,4,4a,5,8,8a-hexahydroquinoline (CID 91259305) is 3,4,4a,5,8,8a-hexahydroquinoline.
What is the SMILES notation for 3,4,4a,5,8,8a-hexahydroquinoline?
The canonical SMILES for 3,4,4a,5,8,8a-hexahydroquinoline is C1=CCC2N=CCCC2C1.
What is the InChIKey of 3,4,4a,5,8,8a-hexahydroquinoline?
The InChIKey is GZYRQIZTZCBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,7-9H,3-6H2.
What are the key properties of 3,4,4a,5,8,8a-hexahydroquinoline?
3,4,4a,5,8,8a-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,5,8,8a-hexahydroquinoline is sourced from PubChem (CID 91259305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).