1-(3-hydroperoxyphenyl)ethanone

C8H8O3 — CID 21289599

IUPAC1-(3-hydroperoxyphenyl)ethanone
SMILESCC(=O)c1cccc(OO)c1
InChIInChI=1S/C8H8O3/c1-6(9)7-3-2-4-8(5-7)11-10/h2-5,10H,1H3
InChIKeyJBNXQWBOZLFSCO-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.74
Rot. Bonds2

About 1-(3-hydroperoxyphenyl)ethanone

1-(3-hydroperoxyphenyl)ethanone (PubChem CID 21289599) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1-(3-hydroperoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroperoxyphenyl)ethanone
PubChem CID21289599
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name1-(3-hydroperoxyphenyl)ethanone
SMILESCC(=O)c1cccc(OO)c1
InChIInChI=1S/C8H8O3/c1-6(9)7-3-2-4-8(5-7)11-10/h2-5,10H,1H3
InChIKeyJBNXQWBOZLFSCO-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3-acetylphenyl) carbonochloridate
CID 13097700
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
(3-acetylphenyl) dihydrogen phosphate
CID 57284655
2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid
CID 141002958
3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
CID 79623207
(3-acetylphenyl) (2S)-2-aminopropanoate
CID 121364925
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-[[hydroxy(dimethyl)-λ4-sulfanyl]methoxy]phenyl]ethanone
CID 144853014

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroperoxyphenyl)ethanone?
The IUPAC name of 1-(3-hydroperoxyphenyl)ethanone (CID 21289599) is 1-(3-hydroperoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-hydroperoxyphenyl)ethanone?
The canonical SMILES for 1-(3-hydroperoxyphenyl)ethanone is CC(=O)c1cccc(OO)c1.
What is the InChIKey of 1-(3-hydroperoxyphenyl)ethanone?
The InChIKey is JBNXQWBOZLFSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-6(9)7-3-2-4-8(5-7)11-10/h2-5,10H,1H3.
What are the key properties of 1-(3-hydroperoxyphenyl)ethanone?
1-(3-hydroperoxyphenyl)ethanone has a molecular weight of 152.15 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroperoxyphenyl)ethanone is sourced from PubChem (CID 21289599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).