2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one

C10H9N2O+ — CID 135510702

IUPAC2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one
SMILESN=C=C1CC[n+]2ccccc2C1=O
InChIInChI=1S/C10H9N2O/c11-7-8-4-6-12-5-2-1-3-9(12)10(8)13/h1-3,5,11H,4,6H2/q+1
InChIKeyPOOIQEZZOYBYLY-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.74
Rot. Bonds

About 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one

2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one (PubChem CID 135510702) has the molecular formula C10H9N2O+ and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one.

Molecular Properties

Compound Name2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one
PubChem CID135510702
Molecular FormulaC10H9N2O+
Molecular Weight173.19 g/mol
Exact Mass173.07
IUPAC Name2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one
SMILESN=C=C1CC[n+]2ccccc2C1=O
InChIInChI=1S/C10H9N2O/c11-7-8-4-6-12-5-2-1-3-9(12)10(8)13/h1-3,5,11H,4,6H2/q+1
InChIKeyPOOIQEZZOYBYLY-UHFFFAOYSA-N
XLogP0.74
TPSA44.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Acetylpyridine
CID 14286
2-Pyridinecarboxamide
CID 15070
2-Benzoylpyridine
CID 7038
Di-2-pyridylethanedione
CID 68115
2-Acetyl-4-methylpyridine
CID 564760
Bupicomide
CID 31447
1-(2,7-Naphthyridin-3-yl)ethanone
CID 155795
5,8-Dihydroquinoline-5,8-dione
CID 388306
2-Phenyl-1-(pyridin-2-yl)ethan-1-one
CID 256073
Bis(2-pyridyl) ketone
CID 88065
2-Acetyl-4-isopropenylpyridine
CID 529344
4-Acetyl-2-isopropenylpyridine
CID 529352

Frequently Asked Questions

What is the IUPAC name of 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one?
The IUPAC name of 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one (CID 135510702) is 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one.
What is the SMILES notation for 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one?
The canonical SMILES for 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one is N=C=C1CC[n+]2ccccc2C1=O.
What is the InChIKey of 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one?
The InChIKey is POOIQEZZOYBYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2O/c11-7-8-4-6-12-5-2-1-3-9(12)10(8)13/h1-3,5,11H,4,6H2/q+1.
What are the key properties of 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one?
2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one has a molecular weight of 173.19 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iminomethylidene)-3,4-dihydroquinolizin-5-ium-1-one is sourced from PubChem (CID 135510702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).