2,2,2-trichloroethyl 2-diazoacetate

C4H3Cl3N2O2 — CID 71400363

IUPAC2,2,2-trichloroethyl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C4H3Cl3N2O2/c5-4(6,7)2-11-3(10)1-9-8/h1H,2H2
InChIKeyUCEJHTUEWOGUEL-UHFFFAOYSA-N
MW217.44 g/mol
LogP1.20
Rot. Bonds2

About 2,2,2-trichloroethyl 2-diazoacetate

2,2,2-trichloroethyl 2-diazoacetate (PubChem CID 71400363) has the molecular formula C4H3Cl3N2O2 and a molecular weight of 217.44 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-diazoacetate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-diazoacetate
PubChem CID71400363
Molecular FormulaC4H3Cl3N2O2
Molecular Weight217.44 g/mol
Exact Mass215.93
IUPAC Name2,2,2-trichloroethyl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C4H3Cl3N2O2/c5-4(6,7)2-11-3(10)1-9-8/h1H,2H2
InChIKeyUCEJHTUEWOGUEL-UHFFFAOYSA-N
XLogP1.20
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.44
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-diazoacetate?
The IUPAC name of 2,2,2-trichloroethyl 2-diazoacetate (CID 71400363) is 2,2,2-trichloroethyl 2-diazoacetate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-diazoacetate?
The canonical SMILES for 2,2,2-trichloroethyl 2-diazoacetate is [N-]=[N+]=CC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-diazoacetate?
The InChIKey is UCEJHTUEWOGUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3N2O2/c5-4(6,7)2-11-3(10)1-9-8/h1H,2H2.
What are the key properties of 2,2,2-trichloroethyl 2-diazoacetate?
2,2,2-trichloroethyl 2-diazoacetate has a molecular weight of 217.44 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-diazoacetate is sourced from PubChem (CID 71400363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).