tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate

C16H18BrN3O2 — CID 174518878

IUPACtert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Cc1ccccc1)c1ncc(Br)[nH]1
InChIInChI=1S/C16H18BrN3O2/c1-16(2,3)22-15(21)19-12(14-18-10-13(17)20-14)9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,18,20)(H,19,21)
InChIKeyDBWAAWMCFDQDRT-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate

tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate (PubChem CID 174518878) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate
PubChem CID174518878
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Nametert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Cc1ccccc1)c1ncc(Br)[nH]1
InChIInChI=1S/C16H18BrN3O2/c1-16(2,3)22-15(21)19-12(14-18-10-13(17)20-14)9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,18,20)(H,19,21)
InChIKeyDBWAAWMCFDQDRT-UHFFFAOYSA-N
XLogP4.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate (CID 174518878) is tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate is CC(C)(C)OC(=O)NC(=Cc1ccccc1)c1ncc(Br)[nH]1.
What is the InChIKey of tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate?
The InChIKey is DBWAAWMCFDQDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-16(2,3)22-15(21)19-12(14-18-10-13(17)20-14)9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate?
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate has a molecular weight of 364.24 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethenyl]carbamate is sourced from PubChem (CID 174518878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).