1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone

C17H16N2O3 — CID 25067490

IUPAC1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
SMILESCc1cc2ncn(CC(=O)c3ccc(O)c(O)c3)c2cc1C
InChIInChI=1S/C17H16N2O3/c1-10-5-13-14(6-11(10)2)19(9-18-13)8-17(22)12-3-4-15(20)16(21)7-12/h3-7,9,20-21H,8H2,1-2H3
InChIKeyFYCXFOMMDOYMPH-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.95
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone

1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone (PubChem CID 25067490) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
PubChem CID25067490
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
SMILESCc1cc2ncn(CC(=O)c3ccc(O)c(O)c3)c2cc1C
InChIInChI=1S/C17H16N2O3/c1-10-5-13-14(6-11(10)2)19(9-18-13)8-17(22)12-3-4-15(20)16(21)7-12/h3-7,9,20-21H,8H2,1-2H3
InChIKeyFYCXFOMMDOYMPH-UHFFFAOYSA-N
XLogP2.95
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.95
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-(5,6-dimethylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone (CID 25067490) is 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone is Cc1cc2ncn(CC(=O)c3ccc(O)c(O)c3)c2cc1C.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone?
The InChIKey is FYCXFOMMDOYMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-10-5-13-14(6-11(10)2)19(9-18-13)8-17(22)12-3-4-15(20)16(21)7-12/h3-7,9,20-21H,8H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone has a molecular weight of 296.33 g/mol, XLogP of 2.95, 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-(5,6-dimethylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 25067490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).