methyl 2-bromo-4-imidazol-1-ylbenzoate

C11H9BrN2O2 — CID 131555290

IUPACmethyl 2-bromo-4-imidazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2ccnc2)cc1Br
InChIInChI=1S/C11H9BrN2O2/c1-16-11(15)9-3-2-8(6-10(9)12)14-5-4-13-7-14/h2-7H,1H3
InChIKeyDKSXUUBEGKLRJY-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.42
Rot. Bonds2

About methyl 2-bromo-4-imidazol-1-ylbenzoate

methyl 2-bromo-4-imidazol-1-ylbenzoate (PubChem CID 131555290) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is methyl 2-bromo-4-imidazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-imidazol-1-ylbenzoate
PubChem CID131555290
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Namemethyl 2-bromo-4-imidazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2ccnc2)cc1Br
InChIInChI=1S/C11H9BrN2O2/c1-16-11(15)9-3-2-8(6-10(9)12)14-5-4-13-7-14/h2-7H,1H3
InChIKeyDKSXUUBEGKLRJY-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-imidazol-1-ylbenzoate?
The IUPAC name of methyl 2-bromo-4-imidazol-1-ylbenzoate (CID 131555290) is methyl 2-bromo-4-imidazol-1-ylbenzoate.
What is the SMILES notation for methyl 2-bromo-4-imidazol-1-ylbenzoate?
The canonical SMILES for methyl 2-bromo-4-imidazol-1-ylbenzoate is COC(=O)c1ccc(-n2ccnc2)cc1Br.
What is the InChIKey of methyl 2-bromo-4-imidazol-1-ylbenzoate?
The InChIKey is DKSXUUBEGKLRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-16-11(15)9-3-2-8(6-10(9)12)14-5-4-13-7-14/h2-7H,1H3.
What are the key properties of methyl 2-bromo-4-imidazol-1-ylbenzoate?
methyl 2-bromo-4-imidazol-1-ylbenzoate 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 2-bromo-4-imidazol-1-ylbenzoate is sourced from PubChem (CID 131555290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).