3,5,6,7,8,8a-hexahydroquinoline

C9H13N — CID 91149336

IUPAC3,5,6,7,8,8a-hexahydroquinoline
SMILESC1=NC2CCCCC2=CC1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h5,7,9H,1-4,6H2
InChIKeyRXGVPDPEBKBJDU-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.33
Rot. Bonds

About 3,5,6,7,8,8a-hexahydroquinoline

3,5,6,7,8,8a-hexahydroquinoline (PubChem CID 91149336) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3,5,6,7,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name3,5,6,7,8,8a-hexahydroquinoline
PubChem CID91149336
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3,5,6,7,8,8a-hexahydroquinoline
SMILESC1=NC2CCCCC2=CC1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h5,7,9H,1-4,6H2
InChIKeyRXGVPDPEBKBJDU-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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

3,5,6,8a-Tetrahydroquinoline
CID 90716025
(E)-N-cyclohexyl-2-ethylhept-2-en-1-imine
CID 23394363
2-Methyl-3,5,8,8a-tetrahydroquinoline
CID 53954316
3-Ethyl-3,5,8,8a-tetrahydroquinoline
CID 53980454
3,5,8,8a-Tetrahydroquinoline
CID 54491121
6-methylidene-4,7-dihydro-1H-isoquinoline
CID 57125600
2,3-Diethyl-2,5-dihydropyridine
CID 57226784
3,7,8,8a-Tetrahydroquinoline
CID 57279747
6,7,8,8a-Tetrahydroquinoline
CID 57281165
N-cyclohexyl-2-ethylhept-2-en-1-imine
CID 74047303
4-Ethyl-2-methyl-2,3-dihydropyridine
CID 89150349
3,4,6,8a-Tetrahydro-1,7-naphthyridine
CID 90705893

Frequently Asked Questions

What is the IUPAC name of 3,5,6,7,8,8a-hexahydroquinoline?
The IUPAC name of 3,5,6,7,8,8a-hexahydroquinoline (CID 91149336) is 3,5,6,7,8,8a-hexahydroquinoline.
What is the SMILES notation for 3,5,6,7,8,8a-hexahydroquinoline?
The canonical SMILES for 3,5,6,7,8,8a-hexahydroquinoline is C1=NC2CCCCC2=CC1.
What is the InChIKey of 3,5,6,7,8,8a-hexahydroquinoline?
The InChIKey is RXGVPDPEBKBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h5,7,9H,1-4,6H2.
What are the key properties of 3,5,6,7,8,8a-hexahydroquinoline?
3,5,6,7,8,8a-hexahydroquinoline has a molecular weight of 135.21 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7,8,8a-hexahydroquinoline is sourced from PubChem (CID 91149336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).