2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol

C15H15N2O+ — CID 759329

IUPAC2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol
SMILESCn1c(-c2ccccc2O)[n+](C)c2ccccc21
InChIInChI=1S/C15H14N2O/c1-16-12-8-4-5-9-13(12)17(2)15(16)11-7-3-6-10-14(11)18/h3-10H,1-2H3/p+1
InChIKeyWMJIOHLLKMHFGC-UHFFFAOYSA-O
MW239.30 g/mol
LogP2.38
Rot. Bonds1

About 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol

2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol (PubChem CID 759329) has the molecular formula C15H15N2O+ and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol
PubChem CID759329
Molecular FormulaC15H15N2O+
Molecular Weight239.30 g/mol
Exact Mass239.12
IUPAC Name2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol
SMILESCn1c(-c2ccccc2O)[n+](C)c2ccccc21
InChIInChI=1S/C15H14N2O/c1-16-12-8-4-5-9-13(12)17(2)15(16)11-7-3-6-10-14(11)18/h3-10H,1-2H3/p+1
InChIKeyWMJIOHLLKMHFGC-UHFFFAOYSA-O
XLogP2.38
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol (CID 759329) is 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol is Cn1c(-c2ccccc2O)[n+](C)c2ccccc21.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol?
The InChIKey is WMJIOHLLKMHFGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N2O/c1-16-12-8-4-5-9-13(12)17(2)15(16)11-7-3-6-10-14(11)18/h3-10H,1-2H3/p+1.
What are the key properties of 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol?
2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol has a molecular weight of 239.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)phenol is sourced from PubChem (CID 759329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).