2-(2-chloro-2-oxoethyl)butanedioic acid

C6H7ClO5 — CID 19364489

IUPAC2-(2-chloro-2-oxoethyl)butanedioic acid
SMILESO=C(O)CC(CC(=O)Cl)C(=O)O
InChIInChI=1S/C6H7ClO5/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyDHLQXHWTPWWHRC-UHFFFAOYSA-N
MW194.57 g/mol
LogP0.32
Rot. Bonds5

About 2-(2-chloro-2-oxoethyl)butanedioic acid

2-(2-chloro-2-oxoethyl)butanedioic acid (PubChem CID 19364489) has the molecular formula C6H7ClO5 and a molecular weight of 194.57 g/mol. Its IUPAC name is 2-(2-chloro-2-oxoethyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-chloro-2-oxoethyl)butanedioic acid
PubChem CID19364489
Molecular FormulaC6H7ClO5
Molecular Weight194.57 g/mol
Exact Mass194.00
IUPAC Name2-(2-chloro-2-oxoethyl)butanedioic acid
SMILESO=C(O)CC(CC(=O)Cl)C(=O)O
InChIInChI=1S/C6H7ClO5/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyDHLQXHWTPWWHRC-UHFFFAOYSA-N
XLogP0.32
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.57
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635
(2S)-2-ethylbutanedioic acid
CID 6997245
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
4-hydroxybutane-1,2,4-tricarboxylic acid
CID 54238219
(2S)-2-propylbutanedioic acid
CID 12648185
2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid
CID 88608659
2-(2-amino-2-iminoethyl)butanedioic acid
CID 58895649
hexane-1,2,5-tricarboxylic acid
CID 14251275
2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid
CID 141273463
2-(methylaminomethyl)butanedioic acid
CID 84651177
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-2-oxoethyl)butanedioic acid?
The IUPAC name of 2-(2-chloro-2-oxoethyl)butanedioic acid (CID 19364489) is 2-(2-chloro-2-oxoethyl)butanedioic acid.
What is the SMILES notation for 2-(2-chloro-2-oxoethyl)butanedioic acid?
The canonical SMILES for 2-(2-chloro-2-oxoethyl)butanedioic acid is O=C(O)CC(CC(=O)Cl)C(=O)O.
What is the InChIKey of 2-(2-chloro-2-oxoethyl)butanedioic acid?
The InChIKey is DHLQXHWTPWWHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO5/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 2-(2-chloro-2-oxoethyl)butanedioic acid?
2-(2-chloro-2-oxoethyl)butanedioic acid has a molecular weight of 194.57 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-oxoethyl)butanedioic acid is sourced from PubChem (CID 19364489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).