2-chlorobenzenecarboperoxoic acid

C7H5ClO3 — CID 12587398

IUPAC2-chlorobenzenecarboperoxoic acid
SMILESO=C(OO)c1ccccc1Cl
InChIInChI=1S/C7H5ClO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H
InChIKeyULQQGOGMQRGFFR-UHFFFAOYSA-N
MW172.57 g/mol
LogP1.97
Rot. Bonds1

About 2-chlorobenzenecarboperoxoic acid

2-chlorobenzenecarboperoxoic acid (PubChem CID 12587398) has the molecular formula C7H5ClO3 and a molecular weight of 172.57 g/mol. Its IUPAC name is 2-chlorobenzenecarboperoxoic acid.

Molecular Properties

Compound Name2-chlorobenzenecarboperoxoic acid
PubChem CID12587398
Molecular FormulaC7H5ClO3
Molecular Weight172.57 g/mol
Exact Mass171.99
IUPAC Name2-chlorobenzenecarboperoxoic acid
SMILESO=C(OO)c1ccccc1Cl
InChIInChI=1S/C7H5ClO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H
InChIKeyULQQGOGMQRGFFR-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzenecarboperoxoic acid?
The IUPAC name of 2-chlorobenzenecarboperoxoic acid (CID 12587398) is 2-chlorobenzenecarboperoxoic acid.
What is the SMILES notation for 2-chlorobenzenecarboperoxoic acid?
The canonical SMILES for 2-chlorobenzenecarboperoxoic acid is O=C(OO)c1ccccc1Cl.
What is the InChIKey of 2-chlorobenzenecarboperoxoic acid?
The InChIKey is ULQQGOGMQRGFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H.
What are the key properties of 2-chlorobenzenecarboperoxoic acid?
2-chlorobenzenecarboperoxoic acid has a molecular weight of 172.57 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzenecarboperoxoic acid is sourced from PubChem (CID 12587398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).