1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone

C13H11NO2 — CID 13096713

IUPAC1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1ccc[n+]([O-])c1
InChIInChI=1S/C13H11NO2/c15-13(9-11-5-2-1-3-6-11)12-7-4-8-14(16)10-12/h1-8,10H,9H2
InChIKeyNMRCOUZSVWAEET-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.75
Rot. Bonds3

About 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone

1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone (PubChem CID 13096713) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
PubChem CID13096713
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1ccc[n+]([O-])c1
InChIInChI=1S/C13H11NO2/c15-13(9-11-5-2-1-3-6-11)12-7-4-8-14(16)10-12/h1-8,10H,9H2
InChIKeyNMRCOUZSVWAEET-UHFFFAOYSA-N
XLogP1.75
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-diphenylethanone;diphenylmethanone
CID 141067729
1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium
CID 177451297
1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
CID 54274280
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone
CID 852059
4-phenacylbenzoyl iodide
CID 142013538
1-(4-iodophenyl)-2-phenylethanone
CID 24723884
1-(3-iodophenyl)-2-phenylethanone
CID 24723883
3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one
CID 66668874
N-(2-hydroxy-3-phenylmethoxypropyl)-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
CID 111595977
2-[4-(difluoromethylsulfonyl)phenyl]-1-phenylethanone
CID 63199057
N-methyl-4-phenacylbenzenesulfonamide
CID 63199150

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone?
The IUPAC name of 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone (CID 13096713) is 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone.
What is the SMILES notation for 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone?
The canonical SMILES for 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone is O=C(Cc1ccccc1)c1ccc[n+]([O-])c1.
What is the InChIKey of 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone?
The InChIKey is NMRCOUZSVWAEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c15-13(9-11-5-2-1-3-6-11)12-7-4-8-14(16)10-12/h1-8,10H,9H2.
What are the key properties of 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone?
1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone has a molecular weight of 213.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone is sourced from PubChem (CID 13096713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).