methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate

C9H6ClFO3 — CID 116919136

IUPACmethyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C9H6ClFO3/c1-14-9(13)8(12)6-4-5(10)2-3-7(6)11/h2-4H,1H3
InChIKeySUOFXGACFKRMJA-UHFFFAOYSA-N
MW216.59 g/mol
LogP1.83
Rot. Bonds2

About methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate

methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate (PubChem CID 116919136) has the molecular formula C9H6ClFO3 and a molecular weight of 216.59 g/mol. Its IUPAC name is methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate
PubChem CID116919136
Molecular FormulaC9H6ClFO3
Molecular Weight216.59 g/mol
Exact Mass216.00
IUPAC Namemethyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C9H6ClFO3/c1-14-9(13)8(12)6-4-5(10)2-3-7(6)11/h2-4H,1H3
InChIKeySUOFXGACFKRMJA-UHFFFAOYSA-N
XLogP1.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.59
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-chloro-2-fluoroanilino)-2-oxoacetate
CID 112616665
5-chloro-2-fluorobenzoyl chloride
CID 2773604
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
CID 57384101
methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate
CID 146160461
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
(5-chloro-2-fluorophenyl)-(2-chloro-4-methoxyphenyl)methanone
CID 43561677
1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-one
CID 114885060
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
1-(5-chloro-2-fluorophenyl)-3-methoxybutan-2-one
CID 103048080

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate (CID 116919136) is methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate is COC(=O)C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate?
The InChIKey is SUOFXGACFKRMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO3/c1-14-9(13)8(12)6-4-5(10)2-3-7(6)11/h2-4H,1H3.
What are the key properties of methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate?
methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate has a molecular weight of 216.59 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate is sourced from PubChem (CID 116919136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).