3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate

C10H7BrN2O3 — CID 11832904

IUPAC3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate
SMILESCC(=O)c1ccccc1-[n+]1noc([O-])c1Br
InChIInChI=1S/C10H7BrN2O3/c1-6(14)7-4-2-3-5-8(7)13-9(11)10(15)16-12-13/h2-5H,1H3
InChIKeyOIUKLNNGNJSWST-UHFFFAOYSA-N
MW283.08 g/mol
LogP0.99
Rot. Bonds2

About 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate

3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate (PubChem CID 11832904) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate
PubChem CID11832904
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Name3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate
SMILESCC(=O)c1ccccc1-[n+]1noc([O-])c1Br
InChIInChI=1S/C10H7BrN2O3/c1-6(14)7-4-2-3-5-8(7)13-9(11)10(15)16-12-13/h2-5H,1H3
InChIKeyOIUKLNNGNJSWST-UHFFFAOYSA-N
XLogP0.99
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetylphenyl)ethanone;methane
CID 158210616
4-trimethylsilyl-3-(2-trimethylsilylphenyl)oxadiazol-3-ium-5-olate
CID 10881341
1-[2-[[(2-acetylphenyl)-dimethylsilyl]-dimethylsilyl]phenyl]ethanone
CID 101417764
4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate
CID 131885870
N-(2-acetylphenyl)methanimidate
CID 164787794
3-(4-bromo-2-methylphenyl)-4-formyloxadiazol-3-ium-5-olate
CID 172636096
potassium 4-acetyl-3-oxidooxadiazol-3-ium-5-olate
CID 78088535
3-(2-benzoylphenyl)oxadiazol-3-ium-5-olate
CID 11118989
4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate
CID 13270285
cerium;1-(2-hydroxyphenyl)ethanone
CID 174280590
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458
bis(1-(2-hydroxyphenyl)ethanone);zirconium
CID 87865139

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate?
The IUPAC name of 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate (CID 11832904) is 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate is CC(=O)c1ccccc1-[n+]1noc([O-])c1Br.
What is the InChIKey of 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate?
The InChIKey is OIUKLNNGNJSWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c1-6(14)7-4-2-3-5-8(7)13-9(11)10(15)16-12-13/h2-5H,1H3.
What are the key properties of 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate?
3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate has a molecular weight of 283.08 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate is sourced from PubChem (CID 11832904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).