methyl N-(2-bromophenyl)-N-tert-butylcarbamate

C12H16BrNO2 — CID 89499895

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

About methyl N-(2-bromophenyl)-N-tert-butylcarbamate

methyl N-(2-bromophenyl)-N-tert-butylcarbamate (PubChem CID 89499895) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl N-(2-bromophenyl)-N-tert-butylcarbamate.

Molecular Properties

Compound Namemethyl N-(2-bromophenyl)-N-tert-butylcarbamate
PubChem CID89499895
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl N-(2-bromophenyl)-N-tert-butylcarbamate
SMILESCOC(=O)N(c1ccccc1Br)C(C)(C)C
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)14(11(15)16-4)10-8-6-5-7-9(10)13/h5-8H,1-4H3
InChIKeyNVHTYCWXPHZIGU-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 methyl N-(2-bromophenyl)-N-tert-butylcarbamate?
The IUPAC name of methyl N-(2-bromophenyl)-N-tert-butylcarbamate (CID 89499895) is methyl N-(2-bromophenyl)-N-tert-butylcarbamate.
What is the SMILES notation for methyl N-(2-bromophenyl)-N-tert-butylcarbamate?
The canonical SMILES for methyl N-(2-bromophenyl)-N-tert-butylcarbamate is COC(=O)N(c1ccccc1Br)C(C)(C)C.
What is the InChIKey of methyl N-(2-bromophenyl)-N-tert-butylcarbamate?
The InChIKey is NVHTYCWXPHZIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2,3)14(11(15)16-4)10-8-6-5-7-9(10)13/h5-8H,1-4H3.
What are the key properties of methyl N-(2-bromophenyl)-N-tert-butylcarbamate?
methyl N-(2-bromophenyl)-N-tert-butylcarbamate 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 methyl N-(2-bromophenyl)-N-tert-butylcarbamate is sourced from PubChem (CID 89499895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).