ethyl N,N-bis(2-chloroethyl)carbamate

C7H13Cl2NO2 — CID 21635

IUPACethyl N,N-bis(2-chloroethyl)carbamate
SMILESCCOC(=O)N(CCCl)CCCl
InChIInChI=1S/C7H13Cl2NO2/c1-2-12-7(11)10(5-3-8)6-4-9/h2-6H2,1H3
InChIKeyLKVXSBPPCRGKIF-UHFFFAOYSA-N
MW214.09 g/mol
LogP1.92
Rot. Bonds5

About ethyl N,N-bis(2-chloroethyl)carbamate

ethyl N,N-bis(2-chloroethyl)carbamate (PubChem CID 21635) has the molecular formula C7H13Cl2NO2 and a molecular weight of 214.09 g/mol. Its IUPAC name is ethyl N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Nameethyl N,N-bis(2-chloroethyl)carbamate
PubChem CID21635
Molecular FormulaC7H13Cl2NO2
Molecular Weight214.09 g/mol
Exact Mass213.03
IUPAC Nameethyl N,N-bis(2-chloroethyl)carbamate
SMILESCCOC(=O)N(CCCl)CCCl
InChIInChI=1S/C7H13Cl2NO2/c1-2-12-7(11)10(5-3-8)6-4-9/h2-6H2,1H3
InChIKeyLKVXSBPPCRGKIF-UHFFFAOYSA-N
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 51.92
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-chloropropyl)-, ethyl ester
CID 21754
Carbamic acid, diethyl-, 2-chloroethyl ester
CID 30176
methyl N,N-bis(2-chloroethyl)carbamate
CID 327143
1-chloroethyl N,N-diethylcarbamate
CID 13718502
propyl N,N-bis(2-chloroethyl)carbamate
CID 134854566
butyl N,N-bis(2-chloroethyl)carbamate
CID 231269
butan-2-yl N,N-bis(2-chloroethyl)carbamate
CID 231270
2,2,2-trichloroethyl N,N-diethylcarbamate
CID 10966873
2-Bromoethoxycarbonyl[bis(2-chloroethyl)amine]
CID 10589770
methyl N-(2-chloroethyl)-N-ethylcarbamate
CID 12238076
ethyl N-(2-chloroethyl)-N-ethylcarbamate
CID 12238081
Ethyl (2-chloroethyl)-n-butylcarbamate
CID 12238083

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of ethyl N,N-bis(2-chloroethyl)carbamate (CID 21635) is ethyl N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for ethyl N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for ethyl N,N-bis(2-chloroethyl)carbamate is CCOC(=O)N(CCCl)CCCl.
What is the InChIKey of ethyl N,N-bis(2-chloroethyl)carbamate?
The InChIKey is LKVXSBPPCRGKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NO2/c1-2-12-7(11)10(5-3-8)6-4-9/h2-6H2,1H3.
What are the key properties of ethyl N,N-bis(2-chloroethyl)carbamate?
ethyl N,N-bis(2-chloroethyl)carbamate has a molecular weight of 214.09 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-bis(2-chloroethyl)carbamate is sourced from PubChem (CID 21635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).