ethyl N-(2-chloroethyl)-N-methylcarbamate

C6H12ClNO2 — CID 12882312

IUPACethyl N-(2-chloroethyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CCCl
InChIInChI=1S/C6H12ClNO2/c1-3-10-6(9)8(2)5-4-7/h3-5H2,1-2H3
InChIKeyKQXIITSXVXNHJX-UHFFFAOYSA-N
MW165.62 g/mol
LogP1.31
Rot. Bonds3

About ethyl N-(2-chloroethyl)-N-methylcarbamate

ethyl N-(2-chloroethyl)-N-methylcarbamate (PubChem CID 12882312) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is ethyl N-(2-chloroethyl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(2-chloroethyl)-N-methylcarbamate
PubChem CID12882312
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Nameethyl N-(2-chloroethyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CCCl
InChIInChI=1S/C6H12ClNO2/c1-3-10-6(9)8(2)5-4-7/h3-5H2,1-2H3
InChIKeyKQXIITSXVXNHJX-UHFFFAOYSA-N
XLogP1.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[6-[ethoxycarbonyl(methyl)amino]hexyl]-N-methylcarbamate
CID 87185486
2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate
CID 106441648
ethane;ethyl N-methyl-N-(3-methylbutyl)carbamate
CID 168940776
butane;ethyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 153346338
ethyl N-(3,3-dimethylbutyl)-N-methylcarbamate
CID 162784649
ethyl N-methyl-N-octylcarbamate
CID 15790108
ethyl N-methyl-N-[3-[methyl(propanoyl)amino]propyl]carbamate
CID 170571033
ethyl N-methyl-N-[2-[methyl(methylsulfanyl)amino]ethyl]carbamate
CID 90725170
ethyl N-methyl-N-(7-oxooctyl)carbamate
CID 146646007
ethyl 2-[2-chloroethyl(methyl)amino]acetate
CID 24846020
ethyl N-(4-fluoropentyl)-N-methylcarbamate
CID 142292737
ethyl N-(2-aminoethyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 87130668

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-chloroethyl)-N-methylcarbamate?
The IUPAC name of ethyl N-(2-chloroethyl)-N-methylcarbamate (CID 12882312) is ethyl N-(2-chloroethyl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(2-chloroethyl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(2-chloroethyl)-N-methylcarbamate is CCOC(=O)N(C)CCCl.
What is the InChIKey of ethyl N-(2-chloroethyl)-N-methylcarbamate?
The InChIKey is KQXIITSXVXNHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2/c1-3-10-6(9)8(2)5-4-7/h3-5H2,1-2H3.
What are the key properties of ethyl N-(2-chloroethyl)-N-methylcarbamate?
ethyl N-(2-chloroethyl)-N-methylcarbamate has a molecular weight of 165.62 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-chloroethyl)-N-methylcarbamate is sourced from PubChem (CID 12882312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).