3,4-dihydro-2H-quinolizin-5-ium-1-one

C9H10NO+ — CID 820891

IUPAC3,4-dihydro-2H-quinolizin-5-ium-1-one
SMILESO=C1CCC[n+]2ccccc21
InChIInChI=1S/C9H10NO/c11-9-5-3-7-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2/q+1
InChIKeyVNRJKJFPDFARHO-UHFFFAOYSA-N
MW148.19 g/mol
LogP0.95
Rot. Bonds

About 3,4-dihydro-2H-quinolizin-5-ium-1-one

3,4-dihydro-2H-quinolizin-5-ium-1-one (PubChem CID 820891) has the molecular formula C9H10NO+ and a molecular weight of 148.19 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolizin-5-ium-1-one.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolizin-5-ium-1-one
PubChem CID820891
Molecular FormulaC9H10NO+
Molecular Weight148.19 g/mol
Exact Mass148.08
IUPAC Name3,4-dihydro-2H-quinolizin-5-ium-1-one
SMILESO=C1CCC[n+]2ccccc21
InChIInChI=1S/C9H10NO/c11-9-5-3-7-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2/q+1
InChIKeyVNRJKJFPDFARHO-UHFFFAOYSA-N
XLogP0.95
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolizin-5-ium-1-one?
The IUPAC name of 3,4-dihydro-2H-quinolizin-5-ium-1-one (CID 820891) is 3,4-dihydro-2H-quinolizin-5-ium-1-one.
What is the SMILES notation for 3,4-dihydro-2H-quinolizin-5-ium-1-one?
The canonical SMILES for 3,4-dihydro-2H-quinolizin-5-ium-1-one is O=C1CCC[n+]2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-quinolizin-5-ium-1-one?
The InChIKey is VNRJKJFPDFARHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO/c11-9-5-3-7-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2/q+1.
What are the key properties of 3,4-dihydro-2H-quinolizin-5-ium-1-one?
3,4-dihydro-2H-quinolizin-5-ium-1-one has a molecular weight of 148.19 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolizin-5-ium-1-one is sourced from PubChem (CID 820891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).