chloro 2-chloro-2-methylpropanoate

C4H6Cl2O2 — CID 140678455

IUPACchloro 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OCl
InChIInChI=1S/C4H6Cl2O2/c1-4(2,5)3(7)8-6/h1-2H3
InChIKeyIDNHYPHIOYPDHS-UHFFFAOYSA-N
MW157.00 g/mol
LogP1.70
Rot. Bonds1

About chloro 2-chloro-2-methylpropanoate

chloro 2-chloro-2-methylpropanoate (PubChem CID 140678455) has the molecular formula C4H6Cl2O2 and a molecular weight of 157.00 g/mol. Its IUPAC name is chloro 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Namechloro 2-chloro-2-methylpropanoate
PubChem CID140678455
Molecular FormulaC4H6Cl2O2
Molecular Weight157.00 g/mol
Exact Mass155.97
IUPAC Namechloro 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OCl
InChIInChI=1S/C4H6Cl2O2/c1-4(2,5)3(7)8-6/h1-2H3
InChIKeyIDNHYPHIOYPDHS-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.00
LogP ≤ 51.70
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 chloro 2-chloro-2-methylpropanoate?
The IUPAC name of chloro 2-chloro-2-methylpropanoate (CID 140678455) is chloro 2-chloro-2-methylpropanoate.
What is the SMILES notation for chloro 2-chloro-2-methylpropanoate?
The canonical SMILES for chloro 2-chloro-2-methylpropanoate is CC(C)(Cl)C(=O)OCl.
What is the InChIKey of chloro 2-chloro-2-methylpropanoate?
The InChIKey is IDNHYPHIOYPDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O2/c1-4(2,5)3(7)8-6/h1-2H3.
What are the key properties of chloro 2-chloro-2-methylpropanoate?
chloro 2-chloro-2-methylpropanoate has a molecular weight of 157.00 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-chloro-2-methylpropanoate is sourced from PubChem (CID 140678455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).