tert-butyl N-bromocarbamate

C5H10BrNO2 — CID 19029934

IUPACtert-butyl N-bromocarbamate
SMILESCC(C)(C)OC(=O)NBr
InChIInChI=1S/C5H10BrNO2/c1-5(2,3)9-4(8)7-6/h1-3H3,(H,7,8)
InChIKeyXSQYEABFQFMLHD-UHFFFAOYSA-N
MW196.04 g/mol
LogP1.82
Rot. Bonds

About tert-butyl N-bromocarbamate

tert-butyl N-bromocarbamate (PubChem CID 19029934) has the molecular formula C5H10BrNO2 and a molecular weight of 196.04 g/mol. Its IUPAC name is tert-butyl N-bromocarbamate.

Molecular Properties

Compound Nametert-butyl N-bromocarbamate
PubChem CID19029934
Molecular FormulaC5H10BrNO2
Molecular Weight196.04 g/mol
Exact Mass194.99
IUPAC Nametert-butyl N-bromocarbamate
SMILESCC(C)(C)OC(=O)NBr
InChIInChI=1S/C5H10BrNO2/c1-5(2,3)9-4(8)7-6/h1-3H3,(H,7,8)
InChIKeyXSQYEABFQFMLHD-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.04
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(bromoamino)carbamate
CID 91402746
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-methanidylcarbamate;ethane;yttrium
CID 178136631
tert-butyl N-methylcarbamate;ethane
CID 142957488
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate
CID 163506370
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-ethanethioylcarbamate
CID 20745944
acetic acid;tert-butyl N-aminocarbamate
CID 174608013
tert-butyl N-(3-bromo-2-oxopropyl)carbamate
CID 53439192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-bromocarbamate?
The IUPAC name of tert-butyl N-bromocarbamate (CID 19029934) is tert-butyl N-bromocarbamate.
What is the SMILES notation for tert-butyl N-bromocarbamate?
The canonical SMILES for tert-butyl N-bromocarbamate is CC(C)(C)OC(=O)NBr.
What is the InChIKey of tert-butyl N-bromocarbamate?
The InChIKey is XSQYEABFQFMLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO2/c1-5(2,3)9-4(8)7-6/h1-3H3,(H,7,8).
What are the key properties of tert-butyl N-bromocarbamate?
tert-butyl N-bromocarbamate has a molecular weight of 196.04 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-bromocarbamate is sourced from PubChem (CID 19029934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).