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

C12H13ClN2O3 — CID 25067491

IUPAC1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride
SMILESCc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C12H12N2O3.ClH/c1-8-13-4-5-14(8)7-12(17)9-2-3-10(15)11(16)6-9;/h2-6,15-16H,7H2,1H3;1H
InChIKeyZAEAQYJISLWWGK-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.91
Rot. Bonds3

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

1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride (PubChem CID 25067491) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride
PubChem CID25067491
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride
SMILESCc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C12H12N2O3.ClH/c1-8-13-4-5-14(8)7-12(17)9-2-3-10(15)11(16)6-9;/h2-6,15-16H,7H2,1H3;1H
InChIKeyZAEAQYJISLWWGK-UHFFFAOYSA-N
XLogP1.91
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.91
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 1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride (CID 25067491) is 1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride is Cc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride?
The InChIKey is ZAEAQYJISLWWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.ClH/c1-8-13-4-5-14(8)7-12(17)9-2-3-10(15)11(16)6-9;/h2-6,15-16H,7H2,1H3;1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride?
1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride has a molecular weight of 268.70 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(2-methylimidazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 25067491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).