benzyl 2-chloro-2-oxoacetate

C9H7ClO3 — CID 11019858

IUPACbenzyl 2-chloro-2-oxoacetate
SMILESO=C(Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C9H7ClO3/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYOZSRQSUXWJLEU-UHFFFAOYSA-N
MW198.61 g/mol
LogP1.50
Rot. Bonds3

About benzyl 2-chloro-2-oxoacetate

benzyl 2-chloro-2-oxoacetate (PubChem CID 11019858) has the molecular formula C9H7ClO3 and a molecular weight of 198.61 g/mol. Its IUPAC name is benzyl 2-chloro-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-chloro-2-oxoacetate
PubChem CID11019858
Molecular FormulaC9H7ClO3
Molecular Weight198.61 g/mol
Exact Mass198.01
IUPAC Namebenzyl 2-chloro-2-oxoacetate
SMILESO=C(Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C9H7ClO3/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYOZSRQSUXWJLEU-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-2-oxoacetate?
The IUPAC name of benzyl 2-chloro-2-oxoacetate (CID 11019858) is benzyl 2-chloro-2-oxoacetate.
What is the SMILES notation for benzyl 2-chloro-2-oxoacetate?
The canonical SMILES for benzyl 2-chloro-2-oxoacetate is O=C(Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-chloro-2-oxoacetate?
The InChIKey is YOZSRQSUXWJLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl 2-chloro-2-oxoacetate?
benzyl 2-chloro-2-oxoacetate has a molecular weight of 198.61 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-2-oxoacetate is sourced from PubChem (CID 11019858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).