methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid

C9H12N2O2P+ — CID 2322704

IUPACmethyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid
SMILESC[n+]1c(P(C)(=O)O)[nH]c2ccccc21
InChIInChI=1S/C9H11N2O2P/c1-11-8-6-4-3-5-7(8)10-9(11)14(2,12)13/h3-6H,1-2H3,(H,12,13)/p+1
InChIKeyUKISUBKWDNOAHT-UHFFFAOYSA-O
MW211.18 g/mol
LogP0.52
Rot. Bonds1

About methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid

methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid (PubChem CID 2322704) has the molecular formula C9H12N2O2P+ and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid.

Molecular Properties

Compound Namemethyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid
PubChem CID2322704
Molecular FormulaC9H12N2O2P+
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Namemethyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid
SMILESC[n+]1c(P(C)(=O)O)[nH]c2ccccc21
InChIInChI=1S/C9H11N2O2P/c1-11-8-6-4-3-5-7(8)10-9(11)14(2,12)13/h3-6H,1-2H3,(H,12,13)/p+1
InChIKeyUKISUBKWDNOAHT-UHFFFAOYSA-O
XLogP0.52
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile
CID 135909066
N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide
CID 154473891
2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
CID 4747151
methyl(phenyl)phosphinic acid;zinc
CID 66618039
4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
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2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 4573658
3-iodo-1H-benzimidazol-3-ium-2-ol
CID 148973640
N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane
CID 91248582
3H-benzimidazol-1-ium-1-ylmethanol
CID 23187969
3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium
CID 153001026
N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3544867
[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4994688

Frequently Asked Questions

What is the IUPAC name of methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid?
The IUPAC name of methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid (CID 2322704) is methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid.
What is the SMILES notation for methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid?
The canonical SMILES for methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid is C[n+]1c(P(C)(=O)O)[nH]c2ccccc21.
What is the InChIKey of methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid?
The InChIKey is UKISUBKWDNOAHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N2O2P/c1-11-8-6-4-3-5-7(8)10-9(11)14(2,12)13/h3-6H,1-2H3,(H,12,13)/p+1.
What are the key properties of methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid?
methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid has a molecular weight of 211.18 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid is sourced from PubChem (CID 2322704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).