3-(4-chlorophenyl)-3-oxopropanal

C9H7ClO2 — CID 10442356

IUPAC3-(4-chlorophenyl)-3-oxopropanal
SMILESO=CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,6H,5H2
InChIKeyOQUIKKDRNCXZTQ-UHFFFAOYSA-N
MW182.61 g/mol
LogP2.11
Rot. Bonds3

About 3-(4-chlorophenyl)-3-oxopropanal

3-(4-chlorophenyl)-3-oxopropanal (PubChem CID 10442356) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-oxopropanal
PubChem CID10442356
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name3-(4-chlorophenyl)-3-oxopropanal
SMILESO=CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,6H,5H2
InChIKeyOQUIKKDRNCXZTQ-UHFFFAOYSA-N
XLogP2.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.11
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

1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one
CID 162411590
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
acetaldehyde;2-bromo-1-(4-chlorophenyl)ethanone
CID 158415531
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
3-(4-chlorophenyl)-N-methyl-3-oxopropan-1-imine oxide
CID 10013386
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
1-(4-chlorophenyl)-3-(4-hydroxyphenyl)iminopropan-1-one
CID 3564747
1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone
CID 165439461
[2-(4-chlorophenyl)-2-oxoethyl]phosphonic acid
CID 70418776
1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 87608045
4-chloro-N-(4-oxobut-1-en-2-yl)benzenecarbothioamide
CID 143969641

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-oxopropanal?
The IUPAC name of 3-(4-chlorophenyl)-3-oxopropanal (CID 10442356) is 3-(4-chlorophenyl)-3-oxopropanal.
What is the SMILES notation for 3-(4-chlorophenyl)-3-oxopropanal?
The canonical SMILES for 3-(4-chlorophenyl)-3-oxopropanal is O=CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-oxopropanal?
The InChIKey is OQUIKKDRNCXZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,6H,5H2.
What are the key properties of 3-(4-chlorophenyl)-3-oxopropanal?
3-(4-chlorophenyl)-3-oxopropanal has a molecular weight of 182.61 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-oxopropanal is sourced from PubChem (CID 10442356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).