1,2-dichloropropan-2-yl 2-chloroacetate

C5H7Cl3O2 — CID 71346573

IUPAC1,2-dichloropropan-2-yl 2-chloroacetate
SMILESCC(Cl)(CCl)OC(=O)CCl
InChIInChI=1S/C5H7Cl3O2/c1-5(8,3-7)10-4(9)2-6/h2-3H2,1H3
InChIKeyKLDCCGYVQOCFDX-UHFFFAOYSA-N
MW205.47 g/mol
LogP1.96
Rot. Bonds3

About 1,2-dichloropropan-2-yl 2-chloroacetate

1,2-dichloropropan-2-yl 2-chloroacetate (PubChem CID 71346573) has the molecular formula C5H7Cl3O2 and a molecular weight of 205.47 g/mol. Its IUPAC name is 1,2-dichloropropan-2-yl 2-chloroacetate.

Molecular Properties

Compound Name1,2-dichloropropan-2-yl 2-chloroacetate
PubChem CID71346573
Molecular FormulaC5H7Cl3O2
Molecular Weight205.47 g/mol
Exact Mass203.95
IUPAC Name1,2-dichloropropan-2-yl 2-chloroacetate
SMILESCC(Cl)(CCl)OC(=O)CCl
InChIInChI=1S/C5H7Cl3O2/c1-5(8,3-7)10-4(9)2-6/h2-3H2,1H3
InChIKeyKLDCCGYVQOCFDX-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.47
LogP ≤ 51.96
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 1,2-dichloropropan-2-yl 2-chloroacetate?
The IUPAC name of 1,2-dichloropropan-2-yl 2-chloroacetate (CID 71346573) is 1,2-dichloropropan-2-yl 2-chloroacetate.
What is the SMILES notation for 1,2-dichloropropan-2-yl 2-chloroacetate?
The canonical SMILES for 1,2-dichloropropan-2-yl 2-chloroacetate is CC(Cl)(CCl)OC(=O)CCl.
What is the InChIKey of 1,2-dichloropropan-2-yl 2-chloroacetate?
The InChIKey is KLDCCGYVQOCFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O2/c1-5(8,3-7)10-4(9)2-6/h2-3H2,1H3.
What are the key properties of 1,2-dichloropropan-2-yl 2-chloroacetate?
1,2-dichloropropan-2-yl 2-chloroacetate has a molecular weight of 205.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloropropan-2-yl 2-chloroacetate is sourced from PubChem (CID 71346573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).