2-chloropropanedioate

C3HClO4-2 — CID 19901306

IUPAC2-chloropropanedioate
SMILESO=C([O-])C(Cl)C(=O)[O-]
InChIInChI=1S/C3H3ClO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)/p-2
InChIKeyAFXWHCJMTLWFKF-UHFFFAOYSA-L
MW136.49 g/mol
LogP-2.91
Rot. Bonds2

About 2-chloropropanedioate

2-chloropropanedioate (PubChem CID 19901306) has the molecular formula C3HClO4-2 and a molecular weight of 136.49 g/mol. Its IUPAC name is 2-chloropropanedioate.

Molecular Properties

Compound Name2-chloropropanedioate
PubChem CID19901306
Molecular FormulaC3HClO4-2
Molecular Weight136.49 g/mol
Exact Mass135.96
IUPAC Name2-chloropropanedioate
SMILESO=C([O-])C(Cl)C(=O)[O-]
InChIInChI=1S/C3H3ClO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)/p-2
InChIKeyAFXWHCJMTLWFKF-UHFFFAOYSA-L
XLogP-2.91
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.49
LogP ≤ 5-2.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-chloropropanedioate
CID 118724292
cobalt(2+);bis(2,2-dichloroacetate)
CID 18984290
calcium bis(2,2-dichloroacetate)
CID 56953502
bis(2,2-dichloroacetate);nickel(2+)
CID 18984292
bis(2,2-dichloroacetate);iron(2+)
CID 18984297
(2R)-2-bromo-2-chloroacetate
CID 11904280
dilithium bis(2-methylpropanoate)
CID 86626069
dilithium;2-methylpropanedioate
CID 87066943
2-chloro-3-methylbutanoate
CID 19083669
3-chloro-2-methylbutanoate
CID 19773769
dilithium;2-amino-2-oxidoacetate
CID 56968278
potassium 2-chloro-3-oxopropanoate
CID 87271899

Frequently Asked Questions

What is the IUPAC name of 2-chloropropanedioate?
The IUPAC name of 2-chloropropanedioate (CID 19901306) is 2-chloropropanedioate.
What is the SMILES notation for 2-chloropropanedioate?
The canonical SMILES for 2-chloropropanedioate is O=C([O-])C(Cl)C(=O)[O-].
What is the InChIKey of 2-chloropropanedioate?
The InChIKey is AFXWHCJMTLWFKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H3ClO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)/p-2.
What are the key properties of 2-chloropropanedioate?
2-chloropropanedioate has a molecular weight of 136.49 g/mol, XLogP of -2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropanedioate is sourced from PubChem (CID 19901306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).