1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one

C11H9N2O2+ — CID 123335146

IUPAC1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one
SMILESO=C1C=CC=C/[N+]1=C/c1ccc[nH]c1=O
InChIInChI=1S/C11H8N2O2/c14-10-5-1-2-7-13(10)8-9-4-3-6-12-11(9)15/h1-8H/p+1
InChIKeyKVWBBAMGVQAFFE-UHFFFAOYSA-O
MW201.21 g/mol
LogP0.42
Rot. Bonds1

About 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one

1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one (PubChem CID 123335146) has the molecular formula C11H9N2O2+ and a molecular weight of 201.21 g/mol. Its IUPAC name is 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one.

Molecular Properties

Compound Name1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one
PubChem CID123335146
Molecular FormulaC11H9N2O2+
Molecular Weight201.21 g/mol
Exact Mass201.07
IUPAC Name1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one
SMILESO=C1C=CC=C/[N+]1=C/c1ccc[nH]c1=O
InChIInChI=1S/C11H8N2O2/c14-10-5-1-2-7-13(10)8-9-4-3-6-12-11(9)15/h1-8H/p+1
InChIKeyKVWBBAMGVQAFFE-UHFFFAOYSA-O
XLogP0.42
TPSA52.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one?
The IUPAC name of 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one (CID 123335146) is 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one.
What is the SMILES notation for 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one?
The canonical SMILES for 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one is O=C1C=CC=C/[N+]1=C/c1ccc[nH]c1=O.
What is the InChIKey of 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one?
The InChIKey is KVWBBAMGVQAFFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8N2O2/c14-10-5-1-2-7-13(10)8-9-4-3-6-12-11(9)15/h1-8H/p+1.
What are the key properties of 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one?
1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one has a molecular weight of 201.21 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-oxo-1H-pyridin-3-yl)methylidene]pyridin-1-ium-2-one is sourced from PubChem (CID 123335146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).