2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one

C9H12NO+ — CID 166448680

IUPAC2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one
SMILESO=C1CCCC2C=[C+]CCN12
InChIInChI=1S/C9H12NO/c11-9-6-3-5-8-4-1-2-7-10(8)9/h4,8H,2-3,5-7H2/q+1
InChIKeyARVAXKURGSRCHP-UHFFFAOYSA-N
MW150.20 g/mol
LogP1.13
Rot. Bonds

About 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one

2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one (PubChem CID 166448680) has the molecular formula C9H12NO+ and a molecular weight of 150.20 g/mol. Its IUPAC name is 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one.

Molecular Properties

Compound Name2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one
PubChem CID166448680
Molecular FormulaC9H12NO+
Molecular Weight150.20 g/mol
Exact Mass150.09
IUPAC Name2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one
SMILESO=C1CCCC2C=[C+]CCN12
InChIInChI=1S/C9H12NO/c11-9-6-3-5-8-4-1-2-7-10(8)9/h4,8H,2-3,5-7H2/q+1
InChIKeyARVAXKURGSRCHP-UHFFFAOYSA-N
XLogP1.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one?
The IUPAC name of 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one (CID 166448680) is 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one.
What is the SMILES notation for 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one?
The canonical SMILES for 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one is O=C1CCCC2C=[C+]CCN12.
What is the InChIKey of 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one?
The InChIKey is ARVAXKURGSRCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO/c11-9-6-3-5-8-4-1-2-7-10(8)9/h4,8H,2-3,5-7H2/q+1.
What are the key properties of 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one?
2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one has a molecular weight of 150.20 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,8,9a-hexahydro-1H-quinolizin-8-ylium-4-one is sourced from PubChem (CID 166448680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).