ethyl 2-chloro-2-oxoacetate;hydrate

C4H7ClO4 — CID 174430956

IUPACethyl 2-chloro-2-oxoacetate;hydrate
SMILESCCOC(=O)C(=O)Cl.O
InChIInChI=1S/C4H5ClO3.H2O/c1-2-8-4(7)3(5)6;/h2H2,1H3;1H2
InChIKeyNRARHQBWSCOVQC-UHFFFAOYSA-N
MW154.55 g/mol
LogP-0.51
Rot. Bonds2

About ethyl 2-chloro-2-oxoacetate;hydrate

ethyl 2-chloro-2-oxoacetate;hydrate (PubChem CID 174430956) has the molecular formula C4H7ClO4 and a molecular weight of 154.55 g/mol. Its IUPAC name is ethyl 2-chloro-2-oxoacetate;hydrate.

Molecular Properties

Compound Nameethyl 2-chloro-2-oxoacetate;hydrate
PubChem CID174430956
Molecular FormulaC4H7ClO4
Molecular Weight154.55 g/mol
Exact Mass154.00
IUPAC Nameethyl 2-chloro-2-oxoacetate;hydrate
SMILESCCOC(=O)C(=O)Cl.O
InChIInChI=1S/C4H5ClO3.H2O/c1-2-8-4(7)3(5)6;/h2H2,1H3;1H2
InChIKeyNRARHQBWSCOVQC-UHFFFAOYSA-N
XLogP-0.51
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.55
LogP ≤ 5-0.51
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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ethyl 2-oxo(213C)propanoate
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ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate
CID 12721607
(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
CID 119098846
ethyl 4-amino-2-chlorobut-2-enoate
CID 71426224
sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
CID 23697601
diethyl oxalate;ethyl acetate
CID 160900883
potassium 2-ethoxy-2-oxoacetate
CID 23678856
CID 159689459
CID 159689459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-oxoacetate;hydrate?
The IUPAC name of ethyl 2-chloro-2-oxoacetate;hydrate (CID 174430956) is ethyl 2-chloro-2-oxoacetate;hydrate.
What is the SMILES notation for ethyl 2-chloro-2-oxoacetate;hydrate?
The canonical SMILES for ethyl 2-chloro-2-oxoacetate;hydrate is CCOC(=O)C(=O)Cl.O.
What is the InChIKey of ethyl 2-chloro-2-oxoacetate;hydrate?
The InChIKey is NRARHQBWSCOVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO3.H2O/c1-2-8-4(7)3(5)6;/h2H2,1H3;1H2.
What are the key properties of ethyl 2-chloro-2-oxoacetate;hydrate?
ethyl 2-chloro-2-oxoacetate;hydrate has a molecular weight of 154.55 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-oxoacetate;hydrate is sourced from PubChem (CID 174430956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).