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

C15H13ClN2O3 — CID 25067493

IUPAC2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
SMILESCl.O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N2O3.ClH/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;1H
InChIKeyNVSJAUWKENRIHM-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.75
Rot. Bonds3

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

2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride (PubChem CID 25067493) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
PubChem CID25067493
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
SMILESCl.O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N2O3.ClH/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;1H
InChIKeyNVSJAUWKENRIHM-UHFFFAOYSA-N
XLogP2.75
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.75
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-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
The IUPAC name of 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride (CID 25067493) is 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride is Cl.O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
The InChIKey is NVSJAUWKENRIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3.ClH/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;1H.
What are the key properties of 2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
2-(benzimidazol-1-yl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride has a molecular weight of 304.73 g/mol, XLogP of 2.75, 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;hydrochloride is sourced from PubChem (CID 25067493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).