methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate

C10H8Cl2O3 — CID 19088196

IUPACmethyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C10H8Cl2O3/c1-15-9(14)5-8(13)6-3-2-4-7(11)10(6)12/h2-4H,5H2,1H3
InChIKeySQTFVSFVAGJAFV-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.74
Rot. Bonds3

About methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate

methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate (PubChem CID 19088196) has the molecular formula C10H8Cl2O3 and a molecular weight of 247.08 g/mol. Its IUPAC name is methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
PubChem CID19088196
Molecular FormulaC10H8Cl2O3
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Namemethyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C10H8Cl2O3/c1-15-9(14)5-8(13)6-3-2-4-7(11)10(6)12/h2-4H,5H2,1H3
InChIKeySQTFVSFVAGJAFV-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dichlorophenyl)propan-1-one
CID 22173184
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940
1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one
CID 116555585
1-(2,3-dichlorophenyl)-2-propoxyethanone
CID 62789930
methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate
CID 82667628
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
methyl 2-[4-(2,3-dichlorobenzoyl)morpholin-2-yl]acetate
CID 79812879
2-(5-chloro-2-methoxyphenyl)-1-(2,3-dichlorophenyl)ethanone
CID 114968572
3-(3-chloro-2-methoxyphenyl)-3-oxopropanoic acid
CID 19869661
methyl 3-(2,3-dichlorophenyl)-3-hydroxypropanoate
CID 19770432
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate (CID 19088196) is methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate is COC(=O)CC(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate?
The InChIKey is SQTFVSFVAGJAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O3/c1-15-9(14)5-8(13)6-3-2-4-7(11)10(6)12/h2-4H,5H2,1H3.
What are the key properties of methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate?
methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate has a molecular weight of 247.08 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 19088196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).