1-phenyl-2-pyridin-3-ylethane-1,2-dione

C13H9NO2 — CID 10987556

IUPAC1-phenyl-2-pyridin-3-ylethane-1,2-dione
SMILESO=C(C(=O)c1cccnc1)c1ccccc1
InChIInChI=1S/C13H9NO2/c15-12(10-5-2-1-3-6-10)13(16)11-7-4-8-14-9-11/h1-9H
InChIKeyXSOGGPTVKLKMAW-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.15
Rot. Bonds3

About 1-phenyl-2-pyridin-3-ylethane-1,2-dione

1-phenyl-2-pyridin-3-ylethane-1,2-dione (PubChem CID 10987556) has the molecular formula C13H9NO2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-phenyl-2-pyridin-3-ylethane-1,2-dione.

Molecular Properties

Compound Name1-phenyl-2-pyridin-3-ylethane-1,2-dione
PubChem CID10987556
Molecular FormulaC13H9NO2
Molecular Weight211.22 g/mol
Exact Mass211.06
IUPAC Name1-phenyl-2-pyridin-3-ylethane-1,2-dione
SMILESO=C(C(=O)c1cccnc1)c1ccccc1
InChIInChI=1S/C13H9NO2/c15-12(10-5-2-1-3-6-10)13(16)11-7-4-8-14-9-11/h1-9H
InChIKeyXSOGGPTVKLKMAW-UHFFFAOYSA-N
XLogP2.15
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,3-dioxo-3-pyridin-3-ylpropanoic acid
CID 83529828
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
benzene;pyridine-3-carboxamide
CID 66766032
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
1-pyrazin-2-yl-2-pyridin-3-ylethane-1,2-dione
CID 57283550
CID 131854915
CID 131854915
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2Z)-1,2-diphenyl-2-[(Z)-1-pyridin-3-ylethylidenehydrazinylidene]ethanone
CID 6524389
oxalic acid;pyridine-3-carboxamide
CID 69110411
2-(methylamino)-1-pyridin-3-ylprop-2-en-1-one
CID 141355230

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyridin-3-ylethane-1,2-dione?
The IUPAC name of 1-phenyl-2-pyridin-3-ylethane-1,2-dione (CID 10987556) is 1-phenyl-2-pyridin-3-ylethane-1,2-dione.
What is the SMILES notation for 1-phenyl-2-pyridin-3-ylethane-1,2-dione?
The canonical SMILES for 1-phenyl-2-pyridin-3-ylethane-1,2-dione is O=C(C(=O)c1cccnc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-pyridin-3-ylethane-1,2-dione?
The InChIKey is XSOGGPTVKLKMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2/c15-12(10-5-2-1-3-6-10)13(16)11-7-4-8-14-9-11/h1-9H.
What are the key properties of 1-phenyl-2-pyridin-3-ylethane-1,2-dione?
1-phenyl-2-pyridin-3-ylethane-1,2-dione has a molecular weight of 211.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyridin-3-ylethane-1,2-dione is sourced from PubChem (CID 10987556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).