3-(2,4-dichlorophenyl)-3-oxopropanal

C9H6Cl2O2 — CID 10889333

IUPAC3-(2,4-dichlorophenyl)-3-oxopropanal
SMILESO=CCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl2O2/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,4-5H,3H2
InChIKeySRLRHUIVGXJZGQ-UHFFFAOYSA-N
MW217.05 g/mol
LogP2.77
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-3-oxopropanal

3-(2,4-dichlorophenyl)-3-oxopropanal (PubChem CID 10889333) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-3-oxopropanal
PubChem CID10889333
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name3-(2,4-dichlorophenyl)-3-oxopropanal
SMILESO=CCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl2O2/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,4-5H,3H2
InChIKeySRLRHUIVGXJZGQ-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenyl)-4-oxobutanenitrile
CID 43608235
sodium (2,4-dichlorobenzoyl)azanide
CID 143659946
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
1-(2,4-dichlorophenyl)-2-(2,6-dichlorophenyl)sulfinylethanone
CID 115477694
3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709
2-[1-(2,4-dichlorobenzoyl)cyclopropyl]acetaldehyde
CID 158620100
1-(2,4-dichlorophenyl)-4-methylpent-4-en-1-one
CID 115802801
2-(3-chlorophenyl)-1-(2,4-dichlorophenyl)ethanone
CID 63492855
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2,4-dichlorophenyl)-2-(2,4,6-trichlorophenoxy)ethanone
CID 2302578
[2-(2,4-dichlorophenyl)-2-oxoethyl] acetate
CID 59753951
1-(2,4-dichlorophenyl)(214C)ethanone
CID 10750217

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-3-oxopropanal?
The IUPAC name of 3-(2,4-dichlorophenyl)-3-oxopropanal (CID 10889333) is 3-(2,4-dichlorophenyl)-3-oxopropanal.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-3-oxopropanal?
The canonical SMILES for 3-(2,4-dichlorophenyl)-3-oxopropanal is O=CCC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-3-oxopropanal?
The InChIKey is SRLRHUIVGXJZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,4-5H,3H2.
What are the key properties of 3-(2,4-dichlorophenyl)-3-oxopropanal?
3-(2,4-dichlorophenyl)-3-oxopropanal has a molecular weight of 217.05 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-3-oxopropanal is sourced from PubChem (CID 10889333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).