ethyl N-(2-bromoethyl)-N-methylcarbamate

C6H12BrNO2 — CID 19097826

IUPACethyl N-(2-bromoethyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CCBr
InChIInChI=1S/C6H12BrNO2/c1-3-10-6(9)8(2)5-4-7/h3-5H2,1-2H3
InChIKeyDYKKBWHVNPOLIO-UHFFFAOYSA-N
MW210.07 g/mol
LogP1.47
Rot. Bonds3

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

ethyl N-(2-bromoethyl)-N-methylcarbamate (PubChem CID 19097826) has the molecular formula C6H12BrNO2 and a molecular weight of 210.07 g/mol. Its IUPAC name is ethyl N-(2-bromoethyl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(2-bromoethyl)-N-methylcarbamate
PubChem CID19097826
Molecular FormulaC6H12BrNO2
Molecular Weight210.07 g/mol
Exact Mass209.01
IUPAC Nameethyl N-(2-bromoethyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)CCBr
InChIInChI=1S/C6H12BrNO2/c1-3-10-6(9)8(2)5-4-7/h3-5H2,1-2H3
InChIKeyDYKKBWHVNPOLIO-UHFFFAOYSA-N
XLogP1.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 51.47
H-Bond Donors ≤ 50
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-bromoethyl)-N-methylcarbamate?
The IUPAC name of ethyl N-(2-bromoethyl)-N-methylcarbamate (CID 19097826) is ethyl N-(2-bromoethyl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(2-bromoethyl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(2-bromoethyl)-N-methylcarbamate is CCOC(=O)N(C)CCBr.
What is the InChIKey of ethyl N-(2-bromoethyl)-N-methylcarbamate?
The InChIKey is DYKKBWHVNPOLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO2/c1-3-10-6(9)8(2)5-4-7/h3-5H2,1-2H3.
What are the key properties of ethyl N-(2-bromoethyl)-N-methylcarbamate?
ethyl N-(2-bromoethyl)-N-methylcarbamate has a molecular weight of 210.07 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-bromoethyl)-N-methylcarbamate is sourced from PubChem (CID 19097826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).