tert-butyl N-(2-bromophenyl)-N-methylcarbamate

C12H16BrNO2 — CID 20805065

IUPACtert-butyl N-(2-bromophenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14(4)10-8-6-5-7-9(10)13/h5-8H,1-4H3
InChIKeyPPPOYFBTHJFMTJ-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl N-(2-bromophenyl)-N-methylcarbamate

tert-butyl N-(2-bromophenyl)-N-methylcarbamate (PubChem CID 20805065) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is tert-butyl N-(2-bromophenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromophenyl)-N-methylcarbamate
PubChem CID20805065
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nametert-butyl N-(2-bromophenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14(4)10-8-6-5-7-9(10)13/h5-8H,1-4H3
InChIKeyPPPOYFBTHJFMTJ-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromophenyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-bromophenyl)-N-methylcarbamate (CID 20805065) is tert-butyl N-(2-bromophenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-bromophenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-bromophenyl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccccc1Br.
What is the InChIKey of tert-butyl N-(2-bromophenyl)-N-methylcarbamate?
The InChIKey is PPPOYFBTHJFMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14(4)10-8-6-5-7-9(10)13/h5-8H,1-4H3.
What are the key properties of tert-butyl N-(2-bromophenyl)-N-methylcarbamate?
tert-butyl N-(2-bromophenyl)-N-methylcarbamate has a molecular weight of 286.17 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromophenyl)-N-methylcarbamate is sourced from PubChem (CID 20805065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).