1-chloro-3-hydroperoxy-2-propan-2-ylbenzene

C9H11ClO2 — CID 167440370

IUPAC1-chloro-3-hydroperoxy-2-propan-2-ylbenzene
SMILESCC(C)c1c(Cl)cccc1OO
InChIInChI=1S/C9H11ClO2/c1-6(2)9-7(10)4-3-5-8(9)12-11/h3-6,11H,1-2H3
InChIKeyCIYCJAAIDXTYDR-UHFFFAOYSA-N
MW186.64 g/mol
LogP3.32
Rot. Bonds2

About 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene

1-chloro-3-hydroperoxy-2-propan-2-ylbenzene (PubChem CID 167440370) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-3-hydroperoxy-2-propan-2-ylbenzene
PubChem CID167440370
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name1-chloro-3-hydroperoxy-2-propan-2-ylbenzene
SMILESCC(C)c1c(Cl)cccc1OO
InChIInChI=1S/C9H11ClO2/c1-6(2)9-7(10)4-3-5-8(9)12-11/h3-6,11H,1-2H3
InChIKeyCIYCJAAIDXTYDR-UHFFFAOYSA-N
XLogP3.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 53.32
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

1,3-dichloro-2-propan-2-ylbenzene
CID 14028117
1-tert-butyl-3-hydroperoxy-2-propan-2-ylbenzene
CID 141095074
1-hydroperoxy-3-phenyl-2-propan-2-ylbenzene
CID 139700110
1-hydroperoxy-2,3-di(propan-2-yl)benzene;1-hydroperoxy-4-propan-2-ylbenzene
CID 87880961
1-chloro-3-methyl-2-propan-2-ylbenzene
CID 20768951
(1R,2R)-1-(2,6-dichlorophenyl)-2-hydroxypropan-1-olate
CID 144705772
2-amino-1-(2-chloro-6-methoxyphenyl)propan-1-ol
CID 84681417
1-(2-chloro-6-methoxyphenyl)-3-methylbutan-1-ol
CID 104817046
(1S)-1-(2-chloro-6-methoxyphenyl)-2-methylpropan-1-amine
CID 130848215
1-chloro-3-(4-fluorophenyl)-2-propan-2-ylbenzene
CID 54148188
(3-chloro-2-propan-2-ylphenyl)carbamic acid
CID 22078489
1-(2-chloro-6-ethoxyphenyl)ethanamine
CID 130164060

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene?
The IUPAC name of 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene (CID 167440370) is 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene is CC(C)c1c(Cl)cccc1OO.
What is the InChIKey of 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene?
The InChIKey is CIYCJAAIDXTYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-6(2)9-7(10)4-3-5-8(9)12-11/h3-6,11H,1-2H3.
What are the key properties of 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene?
1-chloro-3-hydroperoxy-2-propan-2-ylbenzene has a molecular weight of 186.64 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-hydroperoxy-2-propan-2-ylbenzene is sourced from PubChem (CID 167440370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).