2,4a,5,6,7,8-hexahydroquinoline

C9H13N — CID 91181113

IUPAC2,4a,5,6,7,8-hexahydroquinoline
SMILESC1=CC2CCCCC2=NC1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h3,5,8H,1-2,4,6-7H2
InChIKeyVYPSNSSUYUQCSX-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

About 2,4a,5,6,7,8-hexahydroquinoline

2,4a,5,6,7,8-hexahydroquinoline (PubChem CID 91181113) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,4a,5,6,7,8-hexahydroquinoline.

Molecular Properties

Compound Name2,4a,5,6,7,8-hexahydroquinoline
PubChem CID91181113
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,4a,5,6,7,8-hexahydroquinoline
SMILESC1=CC2CCCCC2=NC1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h3,5,8H,1-2,4,6-7H2
InChIKeyVYPSNSSUYUQCSX-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
(5S,8R)-5-fluoro-8-methyl-2,3,5,6,7,8-hexahydroquinoline
CID 170294076
3-Azatricyclo[5.2.2.02,6]undeca-2,5,8-triene
CID 12134565
6-Cyclopentyl-2,3-dihydropyridine
CID 54515633
3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline
CID 56616023
1,2,6,7,10,10b-Hexahydrophenanthridine
CID 57068546
2,3,4,4a,5,8-Hexahydroquinoline
CID 57072516
5,6-Bis(2,5-dihydropyridin-6-yl)-2,5-dihydropyridine
CID 57124859
4a,5,6,7-tetrahydro-2H-quinolin-8-imine
CID 57154891
1,2,3,4,6,7,8,10b-Octahydrophenanthridine
CID 57323299
1,2,3,4,4a,5,6,7,8,8a-Decahydroacridine
CID 69183703
2,4a,5,6-Tetrahydroquinoline
CID 70148575

Frequently Asked Questions

What is the IUPAC name of 2,4a,5,6,7,8-hexahydroquinoline?
The IUPAC name of 2,4a,5,6,7,8-hexahydroquinoline (CID 91181113) is 2,4a,5,6,7,8-hexahydroquinoline.
What is the SMILES notation for 2,4a,5,6,7,8-hexahydroquinoline?
The canonical SMILES for 2,4a,5,6,7,8-hexahydroquinoline is C1=CC2CCCCC2=NC1.
What is the InChIKey of 2,4a,5,6,7,8-hexahydroquinoline?
The InChIKey is VYPSNSSUYUQCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h3,5,8H,1-2,4,6-7H2.
What are the key properties of 2,4a,5,6,7,8-hexahydroquinoline?
2,4a,5,6,7,8-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 2,4a,5,6,7,8-hexahydroquinoline is sourced from PubChem (CID 91181113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).