2-chloroethyl N,N-diethylcarbamate

C7H14ClNO2 — CID 30176

IUPAC2-chloroethyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCCCl
InChIInChI=1S/C7H14ClNO2/c1-3-9(4-2)7(10)11-6-5-8/h3-6H2,1-2H3
InChIKeyPTINMKIBBSJQMM-UHFFFAOYSA-N
MW179.65 g/mol
LogP1.70
Rot. Bonds4

About 2-chloroethyl N,N-diethylcarbamate

2-chloroethyl N,N-diethylcarbamate (PubChem CID 30176) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is 2-chloroethyl N,N-diethylcarbamate.

Molecular Properties

Compound Name2-chloroethyl N,N-diethylcarbamate
PubChem CID30176
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name2-chloroethyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCCCl
InChIInChI=1S/C7H14ClNO2/c1-3-9(4-2)7(10)11-6-5-8/h3-6H2,1-2H3
InChIKeyPTINMKIBBSJQMM-UHFFFAOYSA-N
XLogP1.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 51.70
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

Carbamic acid, bis(2-chloroethyl)-, ethyl ester
CID 21635
1-chloroethyl N,N-diethylcarbamate
CID 13718502
propyl N,N-bis(2-chloroethyl)carbamate
CID 134854566
2,2,2-trichloroethyl N,N-diethylcarbamate
CID 10966873
methyl N-(2-chloroethyl)-N-ethylcarbamate
CID 12238076
ethyl N-(2-chloroethyl)-N-ethylcarbamate
CID 12238081
Ethyl (2-chloroethyl)-methylcarbamate
CID 12882312
2-Chloroethyl dimethylcarbamate
CID 13738897
1-chloroethyl N,N-dimethylcarbamate
CID 14324075
[Ethyl(methyl)carbamoyl] 2-chloroacetate
CID 20306510
ethyl N-(chloromethyl)-N-ethylcarbamate
CID 21555476
propan-2-yl N-(2-chloroethyl)-N-methylcarbamate
CID 53849883

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N,N-diethylcarbamate?
The IUPAC name of 2-chloroethyl N,N-diethylcarbamate (CID 30176) is 2-chloroethyl N,N-diethylcarbamate.
What is the SMILES notation for 2-chloroethyl N,N-diethylcarbamate?
The canonical SMILES for 2-chloroethyl N,N-diethylcarbamate is CCN(CC)C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N,N-diethylcarbamate?
The InChIKey is PTINMKIBBSJQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2/c1-3-9(4-2)7(10)11-6-5-8/h3-6H2,1-2H3.
What are the key properties of 2-chloroethyl N,N-diethylcarbamate?
2-chloroethyl N,N-diethylcarbamate has a molecular weight of 179.65 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N,N-diethylcarbamate is sourced from PubChem (CID 30176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).