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

C12H15Br2NO2 — CID 18930981

IUPACbenzyl N,N-bis(2-bromoethyl)carbamate
SMILESO=C(OCc1ccccc1)N(CCBr)CCBr
InChIInChI=1S/C12H15Br2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyKZXFVMMTKPFXAO-UHFFFAOYSA-N
MW365.07 g/mol
LogP3.41
Rot. Bonds6

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

benzyl N,N-bis(2-bromoethyl)carbamate (PubChem CID 18930981) has the molecular formula C12H15Br2NO2 and a molecular weight of 365.07 g/mol. Its IUPAC name is benzyl N,N-bis(2-bromoethyl)carbamate.

Molecular Properties

Compound Namebenzyl N,N-bis(2-bromoethyl)carbamate
PubChem CID18930981
Molecular FormulaC12H15Br2NO2
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC Namebenzyl N,N-bis(2-bromoethyl)carbamate
SMILESO=C(OCc1ccccc1)N(CCBr)CCBr
InChIInChI=1S/C12H15Br2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyKZXFVMMTKPFXAO-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 53.41
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 benzyl N,N-bis(2-bromoethyl)carbamate?
The IUPAC name of benzyl N,N-bis(2-bromoethyl)carbamate (CID 18930981) is benzyl N,N-bis(2-bromoethyl)carbamate.
What is the SMILES notation for benzyl N,N-bis(2-bromoethyl)carbamate?
The canonical SMILES for benzyl N,N-bis(2-bromoethyl)carbamate is O=C(OCc1ccccc1)N(CCBr)CCBr.
What is the InChIKey of benzyl N,N-bis(2-bromoethyl)carbamate?
The InChIKey is KZXFVMMTKPFXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of benzyl N,N-bis(2-bromoethyl)carbamate?
benzyl N,N-bis(2-bromoethyl)carbamate has a molecular weight of 365.07 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N-bis(2-bromoethyl)carbamate is sourced from PubChem (CID 18930981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).