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

C13H11N2O+ — CID 10658110

IUPAC3-phenyl-1H-benzimidazol-3-ium-4-ol
SMILESOc1cccc2[nH]c[n+](-c3ccccc3)c12
InChIInChI=1S/C13H10N2O/c16-12-8-4-7-11-13(12)15(9-14-11)10-5-2-1-3-6-10/h1-9,16H/p+1
InChIKeyTUOGHCCYCCTPLE-UHFFFAOYSA-O
MW211.24 g/mol
LogP2.15
Rot. Bonds1

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

3-phenyl-1H-benzimidazol-3-ium-4-ol (PubChem CID 10658110) has the molecular formula C13H11N2O+ and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-phenyl-1H-benzimidazol-3-ium-4-ol.

Molecular Properties

Compound Name3-phenyl-1H-benzimidazol-3-ium-4-ol
PubChem CID10658110
Molecular FormulaC13H11N2O+
Molecular Weight211.24 g/mol
Exact Mass211.09
IUPAC Name3-phenyl-1H-benzimidazol-3-ium-4-ol
SMILESOc1cccc2[nH]c[n+](-c3ccccc3)c12
InChIInChI=1S/C13H10N2O/c16-12-8-4-7-11-13(12)15(9-14-11)10-5-2-1-3-6-10/h1-9,16H/p+1
InChIKeyTUOGHCCYCCTPLE-UHFFFAOYSA-O
XLogP2.15
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.15
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 chloride
CID 10658109
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-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium
CID 159972272
3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride
CID 10491473
cyclodeca-2,4,6,8,10-pentaene-1,2-diol
CID 143742281
benzene-1,2-diol;hydrogen peroxide
CID 22924348
1H-indol-4-ol
CID 102220556
3H-benzimidazol-1-ium-1-ylmethanol
CID 23187969
1-phenylpyridin-1-ium-2-amine chloride
CID 175242884
2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride
CID 87813698

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1H-benzimidazol-3-ium-4-ol?
The IUPAC name of 3-phenyl-1H-benzimidazol-3-ium-4-ol (CID 10658110) is 3-phenyl-1H-benzimidazol-3-ium-4-ol.
What is the SMILES notation for 3-phenyl-1H-benzimidazol-3-ium-4-ol?
The canonical SMILES for 3-phenyl-1H-benzimidazol-3-ium-4-ol is Oc1cccc2[nH]c[n+](-c3ccccc3)c12.
What is the InChIKey of 3-phenyl-1H-benzimidazol-3-ium-4-ol?
The InChIKey is TUOGHCCYCCTPLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10N2O/c16-12-8-4-7-11-13(12)15(9-14-11)10-5-2-1-3-6-10/h1-9,16H/p+1.
What are the key properties of 3-phenyl-1H-benzimidazol-3-ium-4-ol?
3-phenyl-1H-benzimidazol-3-ium-4-ol has a molecular weight of 211.24 g/mol, XLogP of 2.15, 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 is sourced from PubChem (CID 10658110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).