methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate

C9H7ClFNO3 — CID 22934794

IUPACmethyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H7ClFNO3/c1-15-9(14)8(13)12-5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,12,13)
InChIKeyYVVSVQRKGZGLAF-UHFFFAOYSA-N
MW231.61 g/mol
LogP1.59
Rot. Bonds1

About methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate

methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate (PubChem CID 22934794) has the molecular formula C9H7ClFNO3 and a molecular weight of 231.61 g/mol. Its IUPAC name is methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
PubChem CID22934794
Molecular FormulaC9H7ClFNO3
Molecular Weight231.61 g/mol
Exact Mass231.01
IUPAC Namemethyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H7ClFNO3/c1-15-9(14)8(13)12-5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,12,13)
InChIKeyYVVSVQRKGZGLAF-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate (CID 22934794) is methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate is COC(=O)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate?
The InChIKey is YVVSVQRKGZGLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO3/c1-15-9(14)8(13)12-5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,12,13).
What are the key properties of methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate?
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate has a molecular weight of 231.61 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate is sourced from PubChem (CID 22934794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).