ethyl N-(2-bromo-2,2-dichloroethyl)carbamate

C5H8BrCl2NO2 — CID 533925

IUPACethyl N-(2-bromo-2,2-dichloroethyl)carbamate
SMILESCCOC(=O)NCC(Cl)(Cl)Br
InChIInChI=1S/C5H8BrCl2NO2/c1-2-11-4(10)9-3-5(6,7)8/h2-3H2,1H3,(H,9,10)
InChIKeyAHNSBVBELCXVQF-UHFFFAOYSA-N
MW264.93 g/mol
LogP2.26
Rot. Bonds3

About ethyl N-(2-bromo-2,2-dichloroethyl)carbamate

ethyl N-(2-bromo-2,2-dichloroethyl)carbamate (PubChem CID 533925) has the molecular formula C5H8BrCl2NO2 and a molecular weight of 264.93 g/mol. Its IUPAC name is ethyl N-(2-bromo-2,2-dichloroethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-bromo-2,2-dichloroethyl)carbamate
PubChem CID533925
Molecular FormulaC5H8BrCl2NO2
Molecular Weight264.93 g/mol
Exact Mass262.91
IUPAC Nameethyl N-(2-bromo-2,2-dichloroethyl)carbamate
SMILESCCOC(=O)NCC(Cl)(Cl)Br
InChIInChI=1S/C5H8BrCl2NO2/c1-2-11-4(10)9-3-5(6,7)8/h2-3H2,1H3,(H,9,10)
InChIKeyAHNSBVBELCXVQF-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.93
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-bromo-2,2-dichloroethyl)carbamate?
The IUPAC name of ethyl N-(2-bromo-2,2-dichloroethyl)carbamate (CID 533925) is ethyl N-(2-bromo-2,2-dichloroethyl)carbamate.
What is the SMILES notation for ethyl N-(2-bromo-2,2-dichloroethyl)carbamate?
The canonical SMILES for ethyl N-(2-bromo-2,2-dichloroethyl)carbamate is CCOC(=O)NCC(Cl)(Cl)Br.
What is the InChIKey of ethyl N-(2-bromo-2,2-dichloroethyl)carbamate?
The InChIKey is AHNSBVBELCXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrCl2NO2/c1-2-11-4(10)9-3-5(6,7)8/h2-3H2,1H3,(H,9,10).
What are the key properties of ethyl N-(2-bromo-2,2-dichloroethyl)carbamate?
ethyl N-(2-bromo-2,2-dichloroethyl)carbamate has a molecular weight of 264.93 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-bromo-2,2-dichloroethyl)carbamate is sourced from PubChem (CID 533925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).