[2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate

C7H7BrN2O3 — CID 90886361

IUPAC[2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate
SMILESCOC=Cc1[nH]c(Br)nc1OC=O
InChIInChI=1S/C7H7BrN2O3/c1-12-3-2-5-6(13-4-11)10-7(8)9-5/h2-4H,1H3,(H,9,10)
InChIKeyLNJJVBHPZDRYMJ-UHFFFAOYSA-N
MW247.05 g/mol
LogP1.32
Rot. Bonds4

About [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate

[2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate (PubChem CID 90886361) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate.

Molecular Properties

Compound Name[2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate
PubChem CID90886361
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name[2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate
SMILESCOC=Cc1[nH]c(Br)nc1OC=O
InChIInChI=1S/C7H7BrN2O3/c1-12-3-2-5-6(13-4-11)10-7(8)9-5/h2-4H,1H3,(H,9,10)
InChIKeyLNJJVBHPZDRYMJ-UHFFFAOYSA-N
XLogP1.32
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-5-[(E)-2-methoxyethenyl]-1H-imidazol-4-yl] methyl carbonate
CID 69399606
(2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate
CID 122456244
(2-bromo-5-methyl-1H-imidazol-4-yl) methyl carbonate
CID 130303108
(2-bromo-5-methyl-1H-imidazol-4-yl) formate
CID 174531237

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate?
The IUPAC name of [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate (CID 90886361) is [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate.
What is the SMILES notation for [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate?
The canonical SMILES for [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate is COC=Cc1[nH]c(Br)nc1OC=O.
What is the InChIKey of [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate?
The InChIKey is LNJJVBHPZDRYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-12-3-2-5-6(13-4-11)10-7(8)9-5/h2-4H,1H3,(H,9,10).
What are the key properties of [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate?
[2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate has a molecular weight of 247.05 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate is sourced from PubChem (CID 90886361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).