methyl 3-(2-bromoimidazol-1-yl)benzoate

C11H9BrN2O2 — CID 172993276

IUPACmethyl 3-(2-bromoimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2ccnc2Br)c1
InChIInChI=1S/C11H9BrN2O2/c1-16-10(15)8-3-2-4-9(7-8)14-6-5-13-11(14)12/h2-7H,1H3
InChIKeyDGPOGOZHCFHJGA-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.42
Rot. Bonds2

About methyl 3-(2-bromoimidazol-1-yl)benzoate

methyl 3-(2-bromoimidazol-1-yl)benzoate (PubChem CID 172993276) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is methyl 3-(2-bromoimidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-bromoimidazol-1-yl)benzoate
PubChem CID172993276
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Namemethyl 3-(2-bromoimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2ccnc2Br)c1
InChIInChI=1S/C11H9BrN2O2/c1-16-10(15)8-3-2-4-9(7-8)14-6-5-13-11(14)12/h2-7H,1H3
InChIKeyDGPOGOZHCFHJGA-UHFFFAOYSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
methyl 3-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172993340
methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
CID 155977251
methyl 3-(4-methylimidazol-1-yl)benzoate
CID 22224935
ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 22224839
methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate
CID 84617522
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)benzoate
CID 7749347
2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid
CID 117332176

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromoimidazol-1-yl)benzoate?
The IUPAC name of methyl 3-(2-bromoimidazol-1-yl)benzoate (CID 172993276) is methyl 3-(2-bromoimidazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-(2-bromoimidazol-1-yl)benzoate?
The canonical SMILES for methyl 3-(2-bromoimidazol-1-yl)benzoate is COC(=O)c1cccc(-n2ccnc2Br)c1.
What is the InChIKey of methyl 3-(2-bromoimidazol-1-yl)benzoate?
The InChIKey is DGPOGOZHCFHJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-16-10(15)8-3-2-4-9(7-8)14-6-5-13-11(14)12/h2-7H,1H3.
What are the key properties of methyl 3-(2-bromoimidazol-1-yl)benzoate?
methyl 3-(2-bromoimidazol-1-yl)benzoate has a molecular weight of 281.11 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromoimidazol-1-yl)benzoate is sourced from PubChem (CID 172993276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).