[2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate

C8H9BrN2O4 — CID 69399606

IUPAC[2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate
SMILESCO/C=C/c1[nH]c(Br)nc1OC(=O)OC
InChIInChI=1S/C8H9BrN2O4/c1-13-4-3-5-6(11-7(9)10-5)15-8(12)14-2/h3-4H,1-2H3,(H,10,11)/b4-3+
InChIKeyXNFLWINVQGTERW-ONEGZZNKSA-N
MW277.07 g/mol
LogP1.93
Rot. Bonds3

About [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate

[2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate (PubChem CID 69399606) has the molecular formula C8H9BrN2O4 and a molecular weight of 277.07 g/mol. Its IUPAC name is [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate
PubChem CID69399606
Molecular FormulaC8H9BrN2O4
Molecular Weight277.07 g/mol
Exact Mass275.97
IUPAC Name[2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate
SMILESCO/C=C/c1[nH]c(Br)nc1OC(=O)OC
InChIInChI=1S/C8H9BrN2O4/c1-13-4-3-5-6(11-7(9)10-5)15-8(12)14-2/h3-4H,1-2H3,(H,10,11)/b4-3+
InChIKeyXNFLWINVQGTERW-ONEGZZNKSA-N
XLogP1.93
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate
CID 90886361
(2-bromo-5-methyl-1H-imidazol-4-yl) methyl carbonate
CID 130303108

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate?
The IUPAC name of [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate (CID 69399606) is [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate.
What is the SMILES notation for [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate?
The canonical SMILES for [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate is CO/C=C/c1[nH]c(Br)nc1OC(=O)OC.
What is the InChIKey of [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate?
The InChIKey is XNFLWINVQGTERW-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9BrN2O4/c1-13-4-3-5-6(11-7(9)10-5)15-8(12)14-2/h3-4H,1-2H3,(H,10,11)/b4-3+.
What are the key properties of [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate?
[2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate has a molecular weight of 277.07 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate is sourced from PubChem (CID 69399606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).