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

C6H14Br3NO2 — CID 19097825

IUPACethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide
SMILESBr.Br.CCOC(=O)N(C)CCBr
InChIInChI=1S/C6H12BrNO2.2BrH/c1-3-10-6(9)8(2)5-4-7;;/h3-5H2,1-2H3;2*1H
InChIKeyGRGNNKPYHCGEHU-UHFFFAOYSA-N
MW371.90 g/mol
LogP2.63
Rot. Bonds3

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

ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide (PubChem CID 19097825) has the molecular formula C6H14Br3NO2 and a molecular weight of 371.90 g/mol. Its IUPAC name is ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide.

Molecular Properties

Compound Nameethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide
PubChem CID19097825
Molecular FormulaC6H14Br3NO2
Molecular Weight371.90 g/mol
Exact Mass368.86
IUPAC Nameethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide
SMILESBr.Br.CCOC(=O)N(C)CCBr
InChIInChI=1S/C6H12BrNO2.2BrH/c1-3-10-6(9)8(2)5-4-7;;/h3-5H2,1-2H3;2*1H
InChIKeyGRGNNKPYHCGEHU-UHFFFAOYSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.90
LogP ≤ 52.63
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;dihydrobromide?
The IUPAC name of ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide (CID 19097825) is ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide.
What is the SMILES notation for ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide?
The canonical SMILES for ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide is Br.Br.CCOC(=O)N(C)CCBr.
What is the InChIKey of ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide?
The InChIKey is GRGNNKPYHCGEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO2.2BrH/c1-3-10-6(9)8(2)5-4-7;;/h3-5H2,1-2H3;2*1H.
What are the key properties of ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide?
ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide has a molecular weight of 371.90 g/mol, XLogP of 2.63, 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;dihydrobromide is sourced from PubChem (CID 19097825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).