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

C7H12BrCl2NO2 — CID 10589770

IUPAC2-bromoethyl N,N-bis(2-chloroethyl)carbamate
SMILESO=C(OCCBr)N(CCCl)CCCl
InChIInChI=1S/C7H12BrCl2NO2/c8-1-6-13-7(12)11(4-2-9)5-3-10/h1-6H2
InChIKeyJWDVCAADVGDBOB-UHFFFAOYSA-N
MW292.99 g/mol
LogP2.30
Rot. Bonds6

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

2-bromoethyl N,N-bis(2-chloroethyl)carbamate (PubChem CID 10589770) has the molecular formula C7H12BrCl2NO2 and a molecular weight of 292.99 g/mol. Its IUPAC name is 2-bromoethyl N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Name2-bromoethyl N,N-bis(2-chloroethyl)carbamate
PubChem CID10589770
Molecular FormulaC7H12BrCl2NO2
Molecular Weight292.99 g/mol
Exact Mass290.94
IUPAC Name2-bromoethyl N,N-bis(2-chloroethyl)carbamate
SMILESO=C(OCCBr)N(CCCl)CCCl
InChIInChI=1S/C7H12BrCl2NO2/c8-1-6-13-7(12)11(4-2-9)5-3-10/h1-6H2
InChIKeyJWDVCAADVGDBOB-UHFFFAOYSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.99
LogP ≤ 52.30
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 2-bromoethyl N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of 2-bromoethyl N,N-bis(2-chloroethyl)carbamate (CID 10589770) is 2-bromoethyl N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for 2-bromoethyl N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for 2-bromoethyl N,N-bis(2-chloroethyl)carbamate is O=C(OCCBr)N(CCCl)CCCl.
What is the InChIKey of 2-bromoethyl N,N-bis(2-chloroethyl)carbamate?
The InChIKey is JWDVCAADVGDBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrCl2NO2/c8-1-6-13-7(12)11(4-2-9)5-3-10/h1-6H2.
What are the key properties of 2-bromoethyl N,N-bis(2-chloroethyl)carbamate?
2-bromoethyl N,N-bis(2-chloroethyl)carbamate has a molecular weight of 292.99 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl N,N-bis(2-chloroethyl)carbamate is sourced from PubChem (CID 10589770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).