methyl 3-chloro-2-oxopropanoate

C4H5ClO3 — CID 12530121

IUPACmethyl 3-chloro-2-oxopropanoate
SMILESCOC(=O)C(=O)CCl
InChIInChI=1S/C4H5ClO3/c1-8-4(7)3(6)2-5/h2H2,1H3
InChIKeyNBBBHSSRYQINTH-UHFFFAOYSA-N
MW136.53 g/mol
LogP-0.03
Rot. Bonds2

About methyl 3-chloro-2-oxopropanoate

methyl 3-chloro-2-oxopropanoate (PubChem CID 12530121) has the molecular formula C4H5ClO3 and a molecular weight of 136.53 g/mol. Its IUPAC name is methyl 3-chloro-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-oxopropanoate
PubChem CID12530121
Molecular FormulaC4H5ClO3
Molecular Weight136.53 g/mol
Exact Mass135.99
IUPAC Namemethyl 3-chloro-2-oxopropanoate
SMILESCOC(=O)C(=O)CCl
InChIInChI=1S/C4H5ClO3/c1-8-4(7)3(6)2-5/h2H2,1H3
InChIKeyNBBBHSSRYQINTH-UHFFFAOYSA-N
XLogP-0.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.53
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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 3-chloro-2-oxopropanoate?
The IUPAC name of methyl 3-chloro-2-oxopropanoate (CID 12530121) is methyl 3-chloro-2-oxopropanoate.
What is the SMILES notation for methyl 3-chloro-2-oxopropanoate?
The canonical SMILES for methyl 3-chloro-2-oxopropanoate is COC(=O)C(=O)CCl.
What is the InChIKey of methyl 3-chloro-2-oxopropanoate?
The InChIKey is NBBBHSSRYQINTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO3/c1-8-4(7)3(6)2-5/h2H2,1H3.
What are the key properties of methyl 3-chloro-2-oxopropanoate?
methyl 3-chloro-2-oxopropanoate has a molecular weight of 136.53 g/mol, XLogP of -0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-oxopropanoate is sourced from PubChem (CID 12530121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).