2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone

C15H12N2O3 — CID 25067494

IUPAC2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N2O3/c18-13-6-5-10(7-14(13)19)15(20)8-17-9-16-11-3-1-2-4-12(11)17/h1-7,9,18-19H,8H2
InChIKeyILEKMJJREWCPRD-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.33
Rot. Bonds3

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

2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 25067494) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID25067494
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N2O3/c18-13-6-5-10(7-14(13)19)15(20)8-17-9-16-11-3-1-2-4-12(11)17/h1-7,9,18-19H,8H2
InChIKeyILEKMJJREWCPRD-UHFFFAOYSA-N
XLogP2.33
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.33
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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Related Compounds

(3,4-dimethoxyphenyl)(1-isopropyl-1H-benzimidazol-2-yl)methanone
CID 672916
1-(3,4-Dihydroxyphenyl)-2-[(1-phenethylbenzimidazol-2-yl)thio]ethanone
CID 4839003
CID 25067495
CID 25067495
1-(3,4-Dihydroxyphenyl)-2-[2-(2-pyridyl)benzimidazol-1-yl]ethanone
CID 57398293
3-(3,4-dihydroxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one
CID 135463688
(E)-3-[4-(benzimidazol-1-yl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 155535924
2-(Benzimidazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43612594
1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-2-(2-imino-2,3-dihydro-benzoimidazol-1-yl)-ethanone
CID 44328728
1-(3,4-Dimethoxy-phenyl)-2-[2-(2-hydroxy-ethylamino)-benzoimidazol-1-yl]-ethanone
CID 2849622
1-(3,4-Dimethoxy-phenyl)-2-[2-(3-hydroxy-propylamino)-benzoimidazol-1-yl]-ethanone
CID 2850361
2-(1H-benzimidazol-2-ylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
CID 25067486
1-(3,4-Dihydroxyphenyl)-2-(5,6-dimethyl-1-benzimidazolyl)ethanone;hydrochloride
CID 25067490

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone (CID 25067494) is 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone is O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is ILEKMJJREWCPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-13-6-5-10(7-14(13)19)15(20)8-17-9-16-11-3-1-2-4-12(11)17/h1-7,9,18-19H,8H2.
What are the key properties of 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 268.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 25067494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).