3-phenyl-1H-benzimidazol-3-ium-4-ol chloride

C13H11ClN2O — CID 10658109

IUPAC3-phenyl-1H-benzimidazol-3-ium-4-ol chloride
SMILESOc1cccc2[nH]c[n+](-c3ccccc3)c12.[Cl-]
InChIInChI=1S/C13H10N2O.ClH/c16-12-8-4-7-11-13(12)15(9-14-11)10-5-2-1-3-6-10;/h1-9,16H;1H
InChIKeyUDNUJKHFZKAJFK-UHFFFAOYSA-N
MW246.70 g/mol
LogP-0.85
Rot. Bonds1

About 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride

3-phenyl-1H-benzimidazol-3-ium-4-ol chloride (PubChem CID 10658109) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride.

Molecular Properties

Compound Name3-phenyl-1H-benzimidazol-3-ium-4-ol chloride
PubChem CID10658109
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name3-phenyl-1H-benzimidazol-3-ium-4-ol chloride
SMILESOc1cccc2[nH]c[n+](-c3ccccc3)c12.[Cl-]
InChIInChI=1S/C13H10N2O.ClH/c16-12-8-4-7-11-13(12)15(9-14-11)10-5-2-1-3-6-10;/h1-9,16H;1H
InChIKeyUDNUJKHFZKAJFK-UHFFFAOYSA-N
XLogP-0.85
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-1H-benzimidazol-3-ium-4-ol
CID 10658110
4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride
CID 10752856
5-methyl-3-phenyl-1H-benzimidazol-3-ium
CID 10847923
8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene
CID 175706726
3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride
CID 10491473
3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium
CID 159972272
cyclodeca-2,4,6,8,10-pentaene-1,2-diol
CID 143742281
benzene-1,2-diol;hydrogen peroxide
CID 22924348
1-phenylpyridin-1-ium-2-amine chloride
CID 175242884
1H-indol-4-ol
CID 102220556
2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride
CID 87813698
3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride
CID 44660727

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride?
The IUPAC name of 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride (CID 10658109) is 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride.
What is the SMILES notation for 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride?
The canonical SMILES for 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride is Oc1cccc2[nH]c[n+](-c3ccccc3)c12.[Cl-].
What is the InChIKey of 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride?
The InChIKey is UDNUJKHFZKAJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O.ClH/c16-12-8-4-7-11-13(12)15(9-14-11)10-5-2-1-3-6-10;/h1-9,16H;1H.
What are the key properties of 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride?
3-phenyl-1H-benzimidazol-3-ium-4-ol chloride has a molecular weight of 246.70 g/mol, XLogP of -0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1H-benzimidazol-3-ium-4-ol chloride is sourced from PubChem (CID 10658109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).