methyl N-chloro-N-ethylcarbamate

C4H8ClNO2 — CID 21281537

IUPACmethyl N-chloro-N-ethylcarbamate
SMILESCCN(Cl)C(=O)OC
InChIInChI=1S/C4H8ClNO2/c1-3-6(5)4(7)8-2/h3H2,1-2H3
InChIKeyXJJXZDUCOCOFRU-UHFFFAOYSA-N
MW137.57 g/mol
LogP1.23
Rot. Bonds1

About methyl N-chloro-N-ethylcarbamate

methyl N-chloro-N-ethylcarbamate (PubChem CID 21281537) has the molecular formula C4H8ClNO2 and a molecular weight of 137.57 g/mol. Its IUPAC name is methyl N-chloro-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-chloro-N-ethylcarbamate
PubChem CID21281537
Molecular FormulaC4H8ClNO2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Namemethyl N-chloro-N-ethylcarbamate
SMILESCCN(Cl)C(=O)OC
InChIInChI=1S/C4H8ClNO2/c1-3-6(5)4(7)8-2/h3H2,1-2H3
InChIKeyXJJXZDUCOCOFRU-UHFFFAOYSA-N
XLogP1.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze methyl N-chloro-N-ethylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-chloro-N-ethylcarbamate?
The IUPAC name of methyl N-chloro-N-ethylcarbamate (CID 21281537) is methyl N-chloro-N-ethylcarbamate.
What is the SMILES notation for methyl N-chloro-N-ethylcarbamate?
The canonical SMILES for methyl N-chloro-N-ethylcarbamate is CCN(Cl)C(=O)OC.
What is the InChIKey of methyl N-chloro-N-ethylcarbamate?
The InChIKey is XJJXZDUCOCOFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2/c1-3-6(5)4(7)8-2/h3H2,1-2H3.
What are the key properties of methyl N-chloro-N-ethylcarbamate?
methyl N-chloro-N-ethylcarbamate has a molecular weight of 137.57 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-chloro-N-ethylcarbamate is sourced from PubChem (CID 21281537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).