2,2,2-trichloroethylurea

C3H5Cl3N2O — CID 21321524

IUPAC2,2,2-trichloroethylurea
SMILESNC(=O)NCC(Cl)(Cl)Cl
InChIInChI=1S/C3H5Cl3N2O/c4-3(5,6)1-8-2(7)9/h1H2,(H3,7,8,9)
InChIKeyQJHDDKMHIGGWKX-UHFFFAOYSA-N
MW191.44 g/mol
LogP1.02
Rot. Bonds1

About 2,2,2-trichloroethylurea

2,2,2-trichloroethylurea (PubChem CID 21321524) has the molecular formula C3H5Cl3N2O and a molecular weight of 191.44 g/mol. Its IUPAC name is 2,2,2-trichloroethylurea.

Molecular Properties

Compound Name2,2,2-trichloroethylurea
PubChem CID21321524
Molecular FormulaC3H5Cl3N2O
Molecular Weight191.44 g/mol
Exact Mass189.95
IUPAC Name2,2,2-trichloroethylurea
SMILESNC(=O)NCC(Cl)(Cl)Cl
InChIInChI=1S/C3H5Cl3N2O/c4-3(5,6)1-8-2(7)9/h1H2,(H3,7,8,9)
InChIKeyQJHDDKMHIGGWKX-UHFFFAOYSA-N
XLogP1.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.44
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2,2,2-trichloroethylurea?
The IUPAC name of 2,2,2-trichloroethylurea (CID 21321524) is 2,2,2-trichloroethylurea.
What is the SMILES notation for 2,2,2-trichloroethylurea?
The canonical SMILES for 2,2,2-trichloroethylurea is NC(=O)NCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethylurea?
The InChIKey is QJHDDKMHIGGWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl3N2O/c4-3(5,6)1-8-2(7)9/h1H2,(H3,7,8,9).
What are the key properties of 2,2,2-trichloroethylurea?
2,2,2-trichloroethylurea has a molecular weight of 191.44 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethylurea is sourced from PubChem (CID 21321524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).