sodium 2-chloro-2-methylpropanoate

C4H6ClNaO2 — CID 23705710

IUPACsodium 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)[O-].[Na+]
InChIInChI=1S/C4H7ClO2.Na/c1-4(2,5)3(6)7;/h1-2H3,(H,6,7);/q;+1/p-1
InChIKeyMBOXEPXHFZGSIG-UHFFFAOYSA-M
MW144.53 g/mol
LogP-3.24
Rot. Bonds1

About sodium 2-chloro-2-methylpropanoate

sodium 2-chloro-2-methylpropanoate (PubChem CID 23705710) has the molecular formula C4H6ClNaO2 and a molecular weight of 144.53 g/mol. Its IUPAC name is sodium 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-chloro-2-methylpropanoate
PubChem CID23705710
Molecular FormulaC4H6ClNaO2
Molecular Weight144.53 g/mol
Exact Mass144.00
IUPAC Namesodium 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)[O-].[Na+]
InChIInChI=1S/C4H7ClO2.Na/c1-4(2,5)3(6)7;/h1-2H3,(H,6,7);/q;+1/p-1
InChIKeyMBOXEPXHFZGSIG-UHFFFAOYSA-M
XLogP-3.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.53
LogP ≤ 5-3.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-2-methylpropanoate?
The IUPAC name of sodium 2-chloro-2-methylpropanoate (CID 23705710) is sodium 2-chloro-2-methylpropanoate.
What is the SMILES notation for sodium 2-chloro-2-methylpropanoate?
The canonical SMILES for sodium 2-chloro-2-methylpropanoate is CC(C)(Cl)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-chloro-2-methylpropanoate?
The InChIKey is MBOXEPXHFZGSIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7ClO2.Na/c1-4(2,5)3(6)7;/h1-2H3,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 2-chloro-2-methylpropanoate?
sodium 2-chloro-2-methylpropanoate has a molecular weight of 144.53 g/mol, XLogP of -3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-2-methylpropanoate is sourced from PubChem (CID 23705710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).