4-bromo-2-hydroperoxy-1-propan-2-ylbenzene

C9H11BrO2 — CID 19915594

IUPAC4-bromo-2-hydroperoxy-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(Br)cc1OO
InChIInChI=1S/C9H11BrO2/c1-6(2)8-4-3-7(10)5-9(8)12-11/h3-6,11H,1-2H3
InChIKeyNFVDTUGSYAENSL-UHFFFAOYSA-N
MW231.09 g/mol
LogP3.42
Rot. Bonds2

About 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene

4-bromo-2-hydroperoxy-1-propan-2-ylbenzene (PubChem CID 19915594) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-2-hydroperoxy-1-propan-2-ylbenzene
PubChem CID19915594
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name4-bromo-2-hydroperoxy-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(Br)cc1OO
InChIInChI=1S/C9H11BrO2/c1-6(2)8-4-3-7(10)5-9(8)12-11/h3-6,11H,1-2H3
InChIKeyNFVDTUGSYAENSL-UHFFFAOYSA-N
XLogP3.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(3-hydroperoxy-4-propan-2-ylphenyl)propan-2-ol
CID 156700199
(1R,2S)-1-amino-1-(4-bromo-2-methoxyphenyl)propan-2-ol
CID 130727947
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092
(4-bromo-2-propan-2-ylphenoxy)boronic acid
CID 172686139
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanol
CID 82971322
4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 114902358
4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
CID 115369884
2-amino-1-(4-bromo-2-methoxyphenyl)propan-1-ol
CID 82623849
5-bromo-2-hydroperoxyphenol
CID 88803523

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene?
The IUPAC name of 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene (CID 19915594) is 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene is CC(C)c1ccc(Br)cc1OO.
What is the InChIKey of 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene?
The InChIKey is NFVDTUGSYAENSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-6(2)8-4-3-7(10)5-9(8)12-11/h3-6,11H,1-2H3.
What are the key properties of 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene?
4-bromo-2-hydroperoxy-1-propan-2-ylbenzene has a molecular weight of 231.09 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hydroperoxy-1-propan-2-ylbenzene is sourced from PubChem (CID 19915594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).