3,5,8,8a-tetrahydroquinoline

C9H11N — CID 54491121

IUPAC3,5,8,8a-tetrahydroquinoline
SMILESC1=CCC2N=CCC=C2C1
InChIInChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,5,7,9H,3-4,6H2
InChIKeyXVUJOJFYJILOMX-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.11
Rot. Bonds

About 3,5,8,8a-tetrahydroquinoline

3,5,8,8a-tetrahydroquinoline (PubChem CID 54491121) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 3,5,8,8a-tetrahydroquinoline.

Molecular Properties

Compound Name3,5,8,8a-tetrahydroquinoline
PubChem CID54491121
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name3,5,8,8a-tetrahydroquinoline
SMILESC1=CCC2N=CCC=C2C1
InChIInChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,5,7,9H,3-4,6H2
InChIKeyXVUJOJFYJILOMX-UHFFFAOYSA-N
XLogP2.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,8,8a-tetrahydroquinoline?
The IUPAC name of 3,5,8,8a-tetrahydroquinoline (CID 54491121) is 3,5,8,8a-tetrahydroquinoline.
What is the SMILES notation for 3,5,8,8a-tetrahydroquinoline?
The canonical SMILES for 3,5,8,8a-tetrahydroquinoline is C1=CCC2N=CCC=C2C1.
What is the InChIKey of 3,5,8,8a-tetrahydroquinoline?
The InChIKey is XVUJOJFYJILOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,5,7,9H,3-4,6H2.
What are the key properties of 3,5,8,8a-tetrahydroquinoline?
3,5,8,8a-tetrahydroquinoline has a molecular weight of 133.19 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,8,8a-tetrahydroquinoline is sourced from PubChem (CID 54491121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).