ethyl 2-chloro-3-oxopropanoate;toluene

C12H15ClO3 — CID 88523995

IUPACethyl 2-chloro-3-oxopropanoate;toluene
SMILESCCOC(=O)C(Cl)C=O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H7ClO3/c1-7-5-3-2-4-6-7;1-2-9-5(8)4(6)3-7/h2-6H,1H3;3-4H,2H2,1H3
InChIKeyKUFNYQATEUEQCN-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-chloro-3-oxopropanoate;toluene

ethyl 2-chloro-3-oxopropanoate;toluene (PubChem CID 88523995) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is ethyl 2-chloro-3-oxopropanoate;toluene.

Molecular Properties

Compound Nameethyl 2-chloro-3-oxopropanoate;toluene
PubChem CID88523995
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Nameethyl 2-chloro-3-oxopropanoate;toluene
SMILESCCOC(=O)C(Cl)C=O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H7ClO3/c1-7-5-3-2-4-6-7;1-2-9-5(8)4(6)3-7/h2-6H,1H3;3-4H,2H2,1H3
InChIKeyKUFNYQATEUEQCN-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-oxopropanoate;toluene?
The IUPAC name of ethyl 2-chloro-3-oxopropanoate;toluene (CID 88523995) is ethyl 2-chloro-3-oxopropanoate;toluene.
What is the SMILES notation for ethyl 2-chloro-3-oxopropanoate;toluene?
The canonical SMILES for ethyl 2-chloro-3-oxopropanoate;toluene is CCOC(=O)C(Cl)C=O.Cc1ccccc1.
What is the InChIKey of ethyl 2-chloro-3-oxopropanoate;toluene?
The InChIKey is KUFNYQATEUEQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H7ClO3/c1-7-5-3-2-4-6-7;1-2-9-5(8)4(6)3-7/h2-6H,1H3;3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloro-3-oxopropanoate;toluene?
ethyl 2-chloro-3-oxopropanoate;toluene has a molecular weight of 242.70 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-oxopropanoate;toluene is sourced from PubChem (CID 88523995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).