tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate

C14H16BrN3O2 — CID 177240925

IUPACtert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2cnc(Br)c2)c1
InChIInChI=1S/C14H16BrN3O2/c1-14(2,3)20-13(19)17-10-5-4-6-11(7-10)18-8-12(15)16-9-18/h4-9H,1-3H3,(H,17,19)
InChIKeyPHQMPIIFVYRGQG-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate

tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate (PubChem CID 177240925) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.20 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate
PubChem CID177240925
Molecular FormulaC14H16BrN3O2
Molecular Weight338.20 g/mol
Exact Mass337.04
IUPAC Nametert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2cnc(Br)c2)c1
InChIInChI=1S/C14H16BrN3O2/c1-14(2,3)20-13(19)17-10-5-4-6-11(7-10)18-8-12(15)16-9-18/h4-9H,1-3H3,(H,17,19)
InChIKeyPHQMPIIFVYRGQG-UHFFFAOYSA-N
XLogP3.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate (CID 177240925) is tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-n2cnc(Br)c2)c1.
What is the InChIKey of tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate?
The InChIKey is PHQMPIIFVYRGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-14(2,3)20-13(19)17-10-5-4-6-11(7-10)18-8-12(15)16-9-18/h4-9H,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate?
tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate has a molecular weight of 338.20 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate is sourced from PubChem (CID 177240925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).