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

C7H13Br2NO2 — CID 10924683

IUPACethyl N,N-bis(2-bromoethyl)carbamate
SMILESCCOC(=O)N(CCBr)CCBr
InChIInChI=1S/C7H13Br2NO2/c1-2-12-7(11)10(5-3-8)6-4-9/h2-6H2,1H3
InChIKeyMKMMTULZEPCVBT-UHFFFAOYSA-N
MW302.99 g/mol
LogP2.23
Rot. Bonds5

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

ethyl N,N-bis(2-bromoethyl)carbamate (PubChem CID 10924683) has the molecular formula C7H13Br2NO2 and a molecular weight of 302.99 g/mol. Its IUPAC name is ethyl N,N-bis(2-bromoethyl)carbamate.

Molecular Properties

Compound Nameethyl N,N-bis(2-bromoethyl)carbamate
PubChem CID10924683
Molecular FormulaC7H13Br2NO2
Molecular Weight302.99 g/mol
Exact Mass300.93
IUPAC Nameethyl N,N-bis(2-bromoethyl)carbamate
SMILESCCOC(=O)N(CCBr)CCBr
InChIInChI=1S/C7H13Br2NO2/c1-2-12-7(11)10(5-3-8)6-4-9/h2-6H2,1H3
InChIKeyMKMMTULZEPCVBT-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.99
LogP ≤ 52.23
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,N-bis(2-bromoethyl)carbamate?
The IUPAC name of ethyl N,N-bis(2-bromoethyl)carbamate (CID 10924683) is ethyl N,N-bis(2-bromoethyl)carbamate.
What is the SMILES notation for ethyl N,N-bis(2-bromoethyl)carbamate?
The canonical SMILES for ethyl N,N-bis(2-bromoethyl)carbamate is CCOC(=O)N(CCBr)CCBr.
What is the InChIKey of ethyl N,N-bis(2-bromoethyl)carbamate?
The InChIKey is MKMMTULZEPCVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Br2NO2/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-bromoethyl)carbamate?
ethyl N,N-bis(2-bromoethyl)carbamate has a molecular weight of 302.99 g/mol, XLogP of 2.23, 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-bromoethyl)carbamate is sourced from PubChem (CID 10924683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).