chloro 3-chlorobenzenecarboperoxoate

C7H4Cl2O3 — CID 87849518

IUPACchloro 3-chlorobenzenecarboperoxoate
SMILESO=C(OOCl)c1cccc(Cl)c1
InChIInChI=1S/C7H4Cl2O3/c8-6-3-1-2-5(4-6)7(10)11-12-9/h1-4H
InChIKeyPYSJGVYVYCMVFK-UHFFFAOYSA-N
MW207.01 g/mol
LogP2.58
Rot. Bonds2

About chloro 3-chlorobenzenecarboperoxoate

chloro 3-chlorobenzenecarboperoxoate (PubChem CID 87849518) has the molecular formula C7H4Cl2O3 and a molecular weight of 207.01 g/mol. Its IUPAC name is chloro 3-chlorobenzenecarboperoxoate.

Molecular Properties

Compound Namechloro 3-chlorobenzenecarboperoxoate
PubChem CID87849518
Molecular FormulaC7H4Cl2O3
Molecular Weight207.01 g/mol
Exact Mass205.95
IUPAC Namechloro 3-chlorobenzenecarboperoxoate
SMILESO=C(OOCl)c1cccc(Cl)c1
InChIInChI=1S/C7H4Cl2O3/c8-6-3-1-2-5(4-6)7(10)11-12-9/h1-4H
InChIKeyPYSJGVYVYCMVFK-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.01
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
iodo 3-chlorobenzoate
CID 148549555
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
2-bromoethyl 3-chlorobenzoate
CID 21411127
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221

Frequently Asked Questions

What is the IUPAC name of chloro 3-chlorobenzenecarboperoxoate?
The IUPAC name of chloro 3-chlorobenzenecarboperoxoate (CID 87849518) is chloro 3-chlorobenzenecarboperoxoate.
What is the SMILES notation for chloro 3-chlorobenzenecarboperoxoate?
The canonical SMILES for chloro 3-chlorobenzenecarboperoxoate is O=C(OOCl)c1cccc(Cl)c1.
What is the InChIKey of chloro 3-chlorobenzenecarboperoxoate?
The InChIKey is PYSJGVYVYCMVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O3/c8-6-3-1-2-5(4-6)7(10)11-12-9/h1-4H.
What are the key properties of chloro 3-chlorobenzenecarboperoxoate?
chloro 3-chlorobenzenecarboperoxoate has a molecular weight of 207.01 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-chlorobenzenecarboperoxoate is sourced from PubChem (CID 87849518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).