2,2-dichloropropanal

C3H4Cl2O — CID 10975496

IUPAC2,2-dichloropropanal
SMILESCC(Cl)(Cl)C=O
InChIInChI=1S/C3H4Cl2O/c1-3(4,5)2-6/h2H,1H3
InChIKeyRZMJADJBFVRIFD-UHFFFAOYSA-N
MW126.97 g/mol
LogP1.38
Rot. Bonds1

About 2,2-dichloropropanal

2,2-dichloropropanal (PubChem CID 10975496) has the molecular formula C3H4Cl2O and a molecular weight of 126.97 g/mol. Its IUPAC name is 2,2-dichloropropanal.

Molecular Properties

Compound Name2,2-dichloropropanal
PubChem CID10975496
Molecular FormulaC3H4Cl2O
Molecular Weight126.97 g/mol
Exact Mass125.96
IUPAC Name2,2-dichloropropanal
SMILESCC(Cl)(Cl)C=O
InChIInChI=1S/C3H4Cl2O/c1-3(4,5)2-6/h2H,1H3
InChIKeyRZMJADJBFVRIFD-UHFFFAOYSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.97
LogP ≤ 51.38
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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Related Compounds

2,2-Dichlorobutanal
CID 11275051
Butanal;2,2,2-trichloroacetaldehyde
CID 88701555
Methane;2,2,2-trichloroacetaldehyde
CID 88930000
2,2-Dichloropropanal;hydrochloride
CID 157396797
2-Chloropropanal;hydrochloride
CID 172815744

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropropanal?
The IUPAC name of 2,2-dichloropropanal (CID 10975496) is 2,2-dichloropropanal.
What is the SMILES notation for 2,2-dichloropropanal?
The canonical SMILES for 2,2-dichloropropanal is CC(Cl)(Cl)C=O.
What is the InChIKey of 2,2-dichloropropanal?
The InChIKey is RZMJADJBFVRIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2O/c1-3(4,5)2-6/h2H,1H3.
What are the key properties of 2,2-dichloropropanal?
2,2-dichloropropanal has a molecular weight of 126.97 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloropropanal is sourced from PubChem (CID 10975496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).