methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate

C7H12ClNO3 — CID 104701100

IUPACmethyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate
SMILESCCN(CC(=O)CCl)C(=O)OC
InChIInChI=1S/C7H12ClNO3/c1-3-9(7(11)12-2)5-6(10)4-8/h3-5H2,1-2H3
InChIKeyWSOSJMBKVSTPGP-UHFFFAOYSA-N
MW193.63 g/mol
LogP0.88
Rot. Bonds4

About methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate

methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate (PubChem CID 104701100) has the molecular formula C7H12ClNO3 and a molecular weight of 193.63 g/mol. Its IUPAC name is methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate
PubChem CID104701100
Molecular FormulaC7H12ClNO3
Molecular Weight193.63 g/mol
Exact Mass193.05
IUPAC Namemethyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate
SMILESCCN(CC(=O)CCl)C(=O)OC
InChIInChI=1S/C7H12ClNO3/c1-3-9(7(11)12-2)5-6(10)4-8/h3-5H2,1-2H3
InChIKeyWSOSJMBKVSTPGP-UHFFFAOYSA-N
XLogP0.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-(3-chloro-2-oxopropyl)-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

Related Compounds

methyl N-(2-amino-2-oxoethyl)-N-ethylcarbamate
CID 103101669
methyl N-ethyl-N-[2-(methoxycarbonylamino)ethyl]carbamate
CID 141246578
methyl N-chloro-N-ethylcarbamate
CID 21281537
methyl N-[2-[acetyl(methyl)amino]ethyl]-N-ethylcarbamate
CID 143677882
methyl N-[2-(dimethylamino)ethyl]-N-propylcarbamate
CID 115612493
methyl N-ethyl-N-methoxycarbamate
CID 142794399
methyl N-(chloromethyl)-N-methylcarbamate
CID 12631503
methyl 2-[(3-chloro-2-methylpropanoyl)-ethylamino]acetate
CID 62728356
methyl 2-[(3-chloro-2,2-dimethylpropanoyl)-ethylamino]acetate
CID 63665289
ethyl N-(2-amino-2-oxoethyl)-N-ethylcarbamate
CID 103104222
2-[(2-chloroacetyl)-methylamino]-N,N-diethylacetamide
CID 60693102
1-chlorohexane-2,4-dione
CID 11084040

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate?
The IUPAC name of methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate (CID 104701100) is methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate.
What is the SMILES notation for methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate?
The canonical SMILES for methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate is CCN(CC(=O)CCl)C(=O)OC.
What is the InChIKey of methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate?
The InChIKey is WSOSJMBKVSTPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO3/c1-3-9(7(11)12-2)5-6(10)4-8/h3-5H2,1-2H3.
What are the key properties of methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate?
methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate has a molecular weight of 193.63 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-chloro-2-oxopropyl)-N-ethylcarbamate is sourced from PubChem (CID 104701100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).