2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate

C5H7Cl4NO3 — CID 101122146

IUPAC2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
SMILESO=C(NC(O)C(Cl)(Cl)Cl)OCCCl
InChIInChI=1S/C5H7Cl4NO3/c6-1-2-13-4(12)10-3(11)5(7,8)9/h3,11H,1-2H2,(H,10,12)
InChIKeyPOICKRFRYLVRKM-UHFFFAOYSA-N
MW270.93 g/mol
LogP1.64
Rot. Bonds3

About 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate

2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate (PubChem CID 101122146) has the molecular formula C5H7Cl4NO3 and a molecular weight of 270.93 g/mol. Its IUPAC name is 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate.

Molecular Properties

Compound Name2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
PubChem CID101122146
Molecular FormulaC5H7Cl4NO3
Molecular Weight270.93 g/mol
Exact Mass268.92
IUPAC Name2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
SMILESO=C(NC(O)C(Cl)(Cl)Cl)OCCCl
InChIInChI=1S/C5H7Cl4NO3/c6-1-2-13-4(12)10-3(11)5(7,8)9/h3,11H,1-2H2,(H,10,12)
InChIKeyPOICKRFRYLVRKM-UHFFFAOYSA-N
XLogP1.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.93
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate?
The IUPAC name of 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate (CID 101122146) is 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate.
What is the SMILES notation for 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate?
The canonical SMILES for 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate is O=C(NC(O)C(Cl)(Cl)Cl)OCCCl.
What is the InChIKey of 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate?
The InChIKey is POICKRFRYLVRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl4NO3/c6-1-2-13-4(12)10-3(11)5(7,8)9/h3,11H,1-2H2,(H,10,12).
What are the key properties of 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate?
2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate has a molecular weight of 270.93 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate is sourced from PubChem (CID 101122146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).