2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone

C12H11BrN2O3 — CID 25067478

IUPAC2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESCc1nc(Br)cn1CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H11BrN2O3/c1-7-14-12(13)6-15(7)5-11(18)8-2-3-9(16)10(17)4-8/h2-4,6,16-17H,5H2,1H3
InChIKeyYTTRNYCSCOUYMS-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.25
Rot. Bonds3

About 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone

2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 25067478) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID25067478
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESCc1nc(Br)cn1CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H11BrN2O3/c1-7-14-12(13)6-15(7)5-11(18)8-2-3-9(16)10(17)4-8/h2-4,6,16-17H,5H2,1H3
InChIKeyYTTRNYCSCOUYMS-UHFFFAOYSA-N
XLogP2.25
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone (CID 25067478) is 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone is Cc1nc(Br)cn1CC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is YTTRNYCSCOUYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-7-14-12(13)6-15(7)5-11(18)8-2-3-9(16)10(17)4-8/h2-4,6,16-17H,5H2,1H3.
What are the key properties of 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 311.14 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 25067478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).