methyl 4-(2-chloro-2-oxoacetyl)benzoate

C10H7ClO4 — CID 139757358

IUPACmethyl 4-(2-chloro-2-oxoacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(=O)Cl)cc1
InChIInChI=1S/C10H7ClO4/c1-15-10(14)7-4-2-6(3-5-7)8(12)9(11)13/h2-5H,1H3
InChIKeyJPVIEXKOZUCBGZ-UHFFFAOYSA-N
MW226.62 g/mol
LogP1.42
Rot. Bonds3

About methyl 4-(2-chloro-2-oxoacetyl)benzoate

methyl 4-(2-chloro-2-oxoacetyl)benzoate (PubChem CID 139757358) has the molecular formula C10H7ClO4 and a molecular weight of 226.62 g/mol. Its IUPAC name is methyl 4-(2-chloro-2-oxoacetyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-2-oxoacetyl)benzoate
PubChem CID139757358
Molecular FormulaC10H7ClO4
Molecular Weight226.62 g/mol
Exact Mass226.00
IUPAC Namemethyl 4-(2-chloro-2-oxoacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(=O)Cl)cc1
InChIInChI=1S/C10H7ClO4/c1-15-10(14)7-4-2-6(3-5-7)8(12)9(11)13/h2-5H,1H3
InChIKeyJPVIEXKOZUCBGZ-UHFFFAOYSA-N
XLogP1.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-2-oxoacetyl)benzoate?
The IUPAC name of methyl 4-(2-chloro-2-oxoacetyl)benzoate (CID 139757358) is methyl 4-(2-chloro-2-oxoacetyl)benzoate.
What is the SMILES notation for methyl 4-(2-chloro-2-oxoacetyl)benzoate?
The canonical SMILES for methyl 4-(2-chloro-2-oxoacetyl)benzoate is COC(=O)c1ccc(C(=O)C(=O)Cl)cc1.
What is the InChIKey of methyl 4-(2-chloro-2-oxoacetyl)benzoate?
The InChIKey is JPVIEXKOZUCBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO4/c1-15-10(14)7-4-2-6(3-5-7)8(12)9(11)13/h2-5H,1H3.
What are the key properties of methyl 4-(2-chloro-2-oxoacetyl)benzoate?
methyl 4-(2-chloro-2-oxoacetyl)benzoate has a molecular weight of 226.62 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-2-oxoacetyl)benzoate is sourced from PubChem (CID 139757358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).