(2-chloroacetyl) 2-chloroacetate

C4H4Cl2O3 — CID 10946

IUPAC(2-chloroacetyl) 2-chloroacetate
SMILESO=C(CCl)OC(=O)CCl
InChIInChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
InChIKeyPNVPNXKRAUBJGW-UHFFFAOYSA-N
MW170.98 g/mol
LogP0.53
Rot. Bonds2

About (2-chloroacetyl) 2-chloroacetate

(2-chloroacetyl) 2-chloroacetate (PubChem CID 10946) has the molecular formula C4H4Cl2O3 and a molecular weight of 170.98 g/mol. Its IUPAC name is (2-chloroacetyl) 2-chloroacetate.

Molecular Properties

Compound Name(2-chloroacetyl) 2-chloroacetate
PubChem CID10946
Molecular FormulaC4H4Cl2O3
Molecular Weight170.98 g/mol
Exact Mass169.95
IUPAC Name(2-chloroacetyl) 2-chloroacetate
SMILESO=C(CCl)OC(=O)CCl
InChIInChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
InChIKeyPNVPNXKRAUBJGW-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.98
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloroacetyl) 2-chloroacetate?
The IUPAC name of (2-chloroacetyl) 2-chloroacetate (CID 10946) is (2-chloroacetyl) 2-chloroacetate.
What is the SMILES notation for (2-chloroacetyl) 2-chloroacetate?
The canonical SMILES for (2-chloroacetyl) 2-chloroacetate is O=C(CCl)OC(=O)CCl.
What is the InChIKey of (2-chloroacetyl) 2-chloroacetate?
The InChIKey is PNVPNXKRAUBJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2.
What are the key properties of (2-chloroacetyl) 2-chloroacetate?
(2-chloroacetyl) 2-chloroacetate has a molecular weight of 170.98 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroacetyl) 2-chloroacetate is sourced from PubChem (CID 10946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).