disodium;2-chloropropanedioate

C3HClNa2O4 — CID 118724292

IUPACdisodium;2-chloropropanedioate
SMILESO=C([O-])C(Cl)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C3H3ClO4.2Na/c4-1(2(5)6)3(7)8;;/h1H,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyBPDZTIMSEITQFB-UHFFFAOYSA-L
MW182.47 g/mol
LogP-8.90
Rot. Bonds2

About disodium;2-chloropropanedioate

disodium;2-chloropropanedioate (PubChem CID 118724292) has the molecular formula C3HClNa2O4 and a molecular weight of 182.47 g/mol. Its IUPAC name is disodium;2-chloropropanedioate.

Molecular Properties

Compound Namedisodium;2-chloropropanedioate
PubChem CID118724292
Molecular FormulaC3HClNa2O4
Molecular Weight182.47 g/mol
Exact Mass181.94
IUPAC Namedisodium;2-chloropropanedioate
SMILESO=C([O-])C(Cl)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C3H3ClO4.2Na/c4-1(2(5)6)3(7)8;;/h1H,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyBPDZTIMSEITQFB-UHFFFAOYSA-L
XLogP-8.90
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.47
LogP ≤ 5-8.90
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

2-chloropropanedioate
CID 19901306
calcium bis(2,2-dichloroacetate)
CID 56953502
bis(2,2-dichloroacetate);nickel(2+)
CID 18984292
cobalt(2+);bis(2,2-dichloroacetate)
CID 18984290
bis(2,2-dichloroacetate);iron(2+)
CID 18984297
(2R)-2-bromo-2-chloroacetate
CID 11904280
calcium;lithium;sodium;dicarbonate
CID 140564969
lithium;sodium;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 140580975
dilithium bis(2-methylpropanoate)
CID 86626069
dilithium;2-methylpropanedioate
CID 87066943
hexadecasodium;octacarbonate
CID 141056250
aluminum;sodium;2-hydroxypropanoate;trihypochlorite
CID 173216402

Frequently Asked Questions

What is the IUPAC name of disodium;2-chloropropanedioate?
The IUPAC name of disodium;2-chloropropanedioate (CID 118724292) is disodium;2-chloropropanedioate.
What is the SMILES notation for disodium;2-chloropropanedioate?
The canonical SMILES for disodium;2-chloropropanedioate is O=C([O-])C(Cl)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-chloropropanedioate?
The InChIKey is BPDZTIMSEITQFB-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H3ClO4.2Na/c4-1(2(5)6)3(7)8;;/h1H,(H,5,6)(H,7,8);;/q;2*+1/p-2.
What are the key properties of disodium;2-chloropropanedioate?
disodium;2-chloropropanedioate has a molecular weight of 182.47 g/mol, XLogP of -8.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-chloropropanedioate is sourced from PubChem (CID 118724292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).