tert-butyl N-(bromoamino)carbamate

C5H11BrN2O2 — CID 91402746

IUPACtert-butyl N-(bromoamino)carbamate
SMILESCC(C)(C)OC(=O)NNBr
InChIInChI=1S/C5H11BrN2O2/c1-5(2,3)10-4(9)7-8-6/h8H,1-3H3,(H,7,9)
InChIKeyDEBRTQUAYXWVBO-UHFFFAOYSA-N
MW211.06 g/mol
LogP1.33
Rot. Bonds1

About tert-butyl N-(bromoamino)carbamate

tert-butyl N-(bromoamino)carbamate (PubChem CID 91402746) has the molecular formula C5H11BrN2O2 and a molecular weight of 211.06 g/mol. Its IUPAC name is tert-butyl N-(bromoamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(bromoamino)carbamate
PubChem CID91402746
Molecular FormulaC5H11BrN2O2
Molecular Weight211.06 g/mol
Exact Mass210.00
IUPAC Nametert-butyl N-(bromoamino)carbamate
SMILESCC(C)(C)OC(=O)NNBr
InChIInChI=1S/C5H11BrN2O2/c1-5(2,3)10-4(9)7-8-6/h8H,1-3H3,(H,7,9)
InChIKeyDEBRTQUAYXWVBO-UHFFFAOYSA-N
XLogP1.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(bromoamino)carbamate?
The IUPAC name of tert-butyl N-(bromoamino)carbamate (CID 91402746) is tert-butyl N-(bromoamino)carbamate.
What is the SMILES notation for tert-butyl N-(bromoamino)carbamate?
The canonical SMILES for tert-butyl N-(bromoamino)carbamate is CC(C)(C)OC(=O)NNBr.
What is the InChIKey of tert-butyl N-(bromoamino)carbamate?
The InChIKey is DEBRTQUAYXWVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrN2O2/c1-5(2,3)10-4(9)7-8-6/h8H,1-3H3,(H,7,9).
What are the key properties of tert-butyl N-(bromoamino)carbamate?
tert-butyl N-(bromoamino)carbamate has a molecular weight of 211.06 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(bromoamino)carbamate is sourced from PubChem (CID 91402746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).