2,2-dichloropropanal;hydrochloride

C3H5Cl3O — CID 157396797

IUPAC2,2-dichloropropanal;hydrochloride
SMILESCC(Cl)(Cl)C=O.Cl
InChIInChI=1S/C3H4Cl2O.ClH/c1-3(4,5)2-6;/h2H,1H3;1H
InChIKeyJVTVLSOICNSFOH-UHFFFAOYSA-N
MW163.43 g/mol
LogP1.80
Rot. Bonds1

About 2,2-dichloropropanal;hydrochloride

2,2-dichloropropanal;hydrochloride (PubChem CID 157396797) has the molecular formula C3H5Cl3O and a molecular weight of 163.43 g/mol. Its IUPAC name is 2,2-dichloropropanal;hydrochloride.

Molecular Properties

Compound Name2,2-dichloropropanal;hydrochloride
PubChem CID157396797
Molecular FormulaC3H5Cl3O
Molecular Weight163.43 g/mol
Exact Mass161.94
IUPAC Name2,2-dichloropropanal;hydrochloride
SMILESCC(Cl)(Cl)C=O.Cl
InChIInChI=1S/C3H4Cl2O.ClH/c1-3(4,5)2-6;/h2H,1H3;1H
InChIKeyJVTVLSOICNSFOH-UHFFFAOYSA-N
XLogP1.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropropanal;hydrochloride?
The IUPAC name of 2,2-dichloropropanal;hydrochloride (CID 157396797) is 2,2-dichloropropanal;hydrochloride.
What is the SMILES notation for 2,2-dichloropropanal;hydrochloride?
The canonical SMILES for 2,2-dichloropropanal;hydrochloride is CC(Cl)(Cl)C=O.Cl.
What is the InChIKey of 2,2-dichloropropanal;hydrochloride?
The InChIKey is JVTVLSOICNSFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2O.ClH/c1-3(4,5)2-6;/h2H,1H3;1H.
What are the key properties of 2,2-dichloropropanal;hydrochloride?
2,2-dichloropropanal;hydrochloride has a molecular weight of 163.43 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloropropanal;hydrochloride is sourced from PubChem (CID 157396797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).