3H-benzimidazol-1-ium-1-ylmethanol

C8H9N2O+ — CID 23187969

IUPAC3H-benzimidazol-1-ium-1-ylmethanol
SMILESOC[n+]1c[nH]c2ccccc21
InChIInChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2/p+1
InChIKeyIWCRZZKSGBFRSJ-UHFFFAOYSA-O
MW149.17 g/mol
LogP0.41
Rot. Bonds1

About 3H-benzimidazol-1-ium-1-ylmethanol

3H-benzimidazol-1-ium-1-ylmethanol (PubChem CID 23187969) has the molecular formula C8H9N2O+ and a molecular weight of 149.17 g/mol. Its IUPAC name is 3H-benzimidazol-1-ium-1-ylmethanol.

Molecular Properties

Compound Name3H-benzimidazol-1-ium-1-ylmethanol
PubChem CID23187969
Molecular FormulaC8H9N2O+
Molecular Weight149.17 g/mol
Exact Mass149.07
IUPAC Name3H-benzimidazol-1-ium-1-ylmethanol
SMILESOC[n+]1c[nH]c2ccccc21
InChIInChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2/p+1
InChIKeyIWCRZZKSGBFRSJ-UHFFFAOYSA-O
XLogP0.41
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 50.41
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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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-1-ium-1-ylmethanol?
The IUPAC name of 3H-benzimidazol-1-ium-1-ylmethanol (CID 23187969) is 3H-benzimidazol-1-ium-1-ylmethanol.
What is the SMILES notation for 3H-benzimidazol-1-ium-1-ylmethanol?
The canonical SMILES for 3H-benzimidazol-1-ium-1-ylmethanol is OC[n+]1c[nH]c2ccccc21.
What is the InChIKey of 3H-benzimidazol-1-ium-1-ylmethanol?
The InChIKey is IWCRZZKSGBFRSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2/p+1.
What are the key properties of 3H-benzimidazol-1-ium-1-ylmethanol?
3H-benzimidazol-1-ium-1-ylmethanol has a molecular weight of 149.17 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-1-ium-1-ylmethanol is sourced from PubChem (CID 23187969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).