ethyl carbamate;2,2,2-trichloroacetaldehyde

C5H8Cl3NO3 — CID 87356795

IUPACethyl carbamate;2,2,2-trichloroacetaldehyde
SMILESCCOC(N)=O.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H7NO2.C2HCl3O/c1-2-6-3(4)5;3-2(4,5)1-6/h2H2,1H3,(H2,4,5);1H
InChIKeyPVHAEKCGSUFXOW-UHFFFAOYSA-N
MW236.48 g/mol
LogP1.66
Rot. Bonds1

About ethyl carbamate;2,2,2-trichloroacetaldehyde

ethyl carbamate;2,2,2-trichloroacetaldehyde (PubChem CID 87356795) has the molecular formula C5H8Cl3NO3 and a molecular weight of 236.48 g/mol. Its IUPAC name is ethyl carbamate;2,2,2-trichloroacetaldehyde.

Molecular Properties

Compound Nameethyl carbamate;2,2,2-trichloroacetaldehyde
PubChem CID87356795
Molecular FormulaC5H8Cl3NO3
Molecular Weight236.48 g/mol
Exact Mass234.96
IUPAC Nameethyl carbamate;2,2,2-trichloroacetaldehyde
SMILESCCOC(N)=O.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H7NO2.C2HCl3O/c1-2-6-3(4)5;3-2(4,5)1-6/h2H2,1H3,(H2,4,5);1H
InChIKeyPVHAEKCGSUFXOW-UHFFFAOYSA-N
XLogP1.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl carbamate;2,2,2-trichloroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetaldehyde;ethyl carbamate
CID 23340289
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847
ethyl carbamate
CID 158786750
ethyl carbamate;platinum
CID 174699937
CID 173388727
CID 173388727
ethyl carbamate;oxotitanium
CID 174887508
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
boric acid;ethyl carbamate
CID 161179489
acetic acid;ethyl carbamate
CID 157349378
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
carbonothioic O,S-acid;ethyl carbamate
CID 87891814

Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;2,2,2-trichloroacetaldehyde?
The IUPAC name of ethyl carbamate;2,2,2-trichloroacetaldehyde (CID 87356795) is ethyl carbamate;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for ethyl carbamate;2,2,2-trichloroacetaldehyde?
The canonical SMILES for ethyl carbamate;2,2,2-trichloroacetaldehyde is CCOC(N)=O.O=CC(Cl)(Cl)Cl.
What is the InChIKey of ethyl carbamate;2,2,2-trichloroacetaldehyde?
The InChIKey is PVHAEKCGSUFXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.C2HCl3O/c1-2-6-3(4)5;3-2(4,5)1-6/h2H2,1H3,(H2,4,5);1H.
What are the key properties of ethyl carbamate;2,2,2-trichloroacetaldehyde?
ethyl carbamate;2,2,2-trichloroacetaldehyde has a molecular weight of 236.48 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 87356795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).