2,3,4,4a,5,8-hexahydroquinoline

C9H13N — CID 57072516

IUPAC2,3,4,4a,5,8-hexahydroquinoline
SMILESC1=CCC2CCCN=C2C1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,8H,3-7H2
InChIKeyPTJUOHBCPUXMPR-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

About 2,3,4,4a,5,8-hexahydroquinoline

2,3,4,4a,5,8-hexahydroquinoline (PubChem CID 57072516) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,3,4,4a,5,8-hexahydroquinoline.

Molecular Properties

Compound Name2,3,4,4a,5,8-hexahydroquinoline
PubChem CID57072516
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,3,4,4a,5,8-hexahydroquinoline
SMILESC1=CCC2CCCN=C2C1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,8H,3-7H2
InChIKeyPTJUOHBCPUXMPR-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
Tetrahydro 3h cyclopenta[c]quinoline
CID 66841971
3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
2-Ethyl-6-fluoro-4a,5,8,8a-tetrahydroquinoline
CID 130413096
3a,7,8,8a,9,9a-hexahydro-3H-cyclopenta[b]quinoline
CID 123552988
(7R)-7-methyl-2,3,4,6,7,8-hexahydroquinoline
CID 135034300
(4aR,8aR)-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 135042631
1-Methyl-2-azaspiro[5.5]undeca-1,9-diene
CID 154719804
3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine
CID 164669517
2-(Trifluoromethyl)-2,3,4,4a-tetrahydroquinoline
CID 71252705
6,6-dimethyl-3,4,4a,5-tetrahydro-2H-quinoline
CID 13272643
2,3,4,4a-Tetrahydroquinoline
CID 20394214

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,8-hexahydroquinoline?
The IUPAC name of 2,3,4,4a,5,8-hexahydroquinoline (CID 57072516) is 2,3,4,4a,5,8-hexahydroquinoline.
What is the SMILES notation for 2,3,4,4a,5,8-hexahydroquinoline?
The canonical SMILES for 2,3,4,4a,5,8-hexahydroquinoline is C1=CCC2CCCN=C2C1.
What is the InChIKey of 2,3,4,4a,5,8-hexahydroquinoline?
The InChIKey is PTJUOHBCPUXMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,8H,3-7H2.
What are the key properties of 2,3,4,4a,5,8-hexahydroquinoline?
2,3,4,4a,5,8-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 2,3,4,4a,5,8-hexahydroquinoline is sourced from PubChem (CID 57072516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).