2-chloropropaneperoxoic acid

C3H5ClO3 — CID 87833886

IUPAC2-chloropropaneperoxoic acid
SMILESCC(Cl)C(=O)OO
InChIInChI=1S/C3H5ClO3/c1-2(4)3(5)7-6/h2,6H,1H3
InChIKeyWQXZHGMMYXDTRL-UHFFFAOYSA-N
MW124.52 g/mol
LogP0.63
Rot. Bonds1

About 2-chloropropaneperoxoic acid

2-chloropropaneperoxoic acid (PubChem CID 87833886) has the molecular formula C3H5ClO3 and a molecular weight of 124.52 g/mol. Its IUPAC name is 2-chloropropaneperoxoic acid.

Molecular Properties

Compound Name2-chloropropaneperoxoic acid
PubChem CID87833886
Molecular FormulaC3H5ClO3
Molecular Weight124.52 g/mol
Exact Mass123.99
IUPAC Name2-chloropropaneperoxoic acid
SMILESCC(Cl)C(=O)OO
InChIInChI=1S/C3H5ClO3/c1-2(4)3(5)7-6/h2,6H,1H3
InChIKeyWQXZHGMMYXDTRL-UHFFFAOYSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.52
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloropropaneperoxoic acid?
The IUPAC name of 2-chloropropaneperoxoic acid (CID 87833886) is 2-chloropropaneperoxoic acid.
What is the SMILES notation for 2-chloropropaneperoxoic acid?
The canonical SMILES for 2-chloropropaneperoxoic acid is CC(Cl)C(=O)OO.
What is the InChIKey of 2-chloropropaneperoxoic acid?
The InChIKey is WQXZHGMMYXDTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO3/c1-2(4)3(5)7-6/h2,6H,1H3.
What are the key properties of 2-chloropropaneperoxoic acid?
2-chloropropaneperoxoic acid has a molecular weight of 124.52 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropaneperoxoic acid is sourced from PubChem (CID 87833886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).