2-chloro-2-methylpropanoate

C4H6ClO2- — CID 23434495

IUPAC2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)[O-]
InChIInChI=1S/C4H7ClO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)/p-1
InChIKeyMYCXCBCDXVFXNE-UHFFFAOYSA-M
MW121.54 g/mol
LogP-0.25
Rot. Bonds1

About 2-chloro-2-methylpropanoate

2-chloro-2-methylpropanoate (PubChem CID 23434495) has the molecular formula C4H6ClO2- and a molecular weight of 121.54 g/mol. Its IUPAC name is 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Name2-chloro-2-methylpropanoate
PubChem CID23434495
Molecular FormulaC4H6ClO2-
Molecular Weight121.54 g/mol
Exact Mass121.01
IUPAC Name2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)[O-]
InChIInChI=1S/C4H7ClO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)/p-1
InChIKeyMYCXCBCDXVFXNE-UHFFFAOYSA-M
XLogP-0.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.54
LogP ≤ 5-0.25
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 2-chloro-2-methylpropanoate?
The IUPAC name of 2-chloro-2-methylpropanoate (CID 23434495) is 2-chloro-2-methylpropanoate.
What is the SMILES notation for 2-chloro-2-methylpropanoate?
The canonical SMILES for 2-chloro-2-methylpropanoate is CC(C)(Cl)C(=O)[O-].
What is the InChIKey of 2-chloro-2-methylpropanoate?
The InChIKey is MYCXCBCDXVFXNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7ClO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)/p-1.
What are the key properties of 2-chloro-2-methylpropanoate?
2-chloro-2-methylpropanoate has a molecular weight of 121.54 g/mol, XLogP of -0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methylpropanoate is sourced from PubChem (CID 23434495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).