3-iodo-1H-benzimidazol-3-ium-2-ol

C7H6IN2O+ — CID 148973640

IUPAC3-iodo-1H-benzimidazol-3-ium-2-ol
SMILESOc1[nH]c2ccccc2[n+]1I
InChIInChI=1S/C7H5IN2O/c8-10-6-4-2-1-3-5(6)9-7(10)11/h1-4H,(H,9,11)/p+1
InChIKeyPUJJOKXOANLDTL-UHFFFAOYSA-O
MW261.04 g/mol
LogP1.36
Rot. Bonds

About 3-iodo-1H-benzimidazol-3-ium-2-ol

3-iodo-1H-benzimidazol-3-ium-2-ol (PubChem CID 148973640) has the molecular formula C7H6IN2O+ and a molecular weight of 261.04 g/mol. Its IUPAC name is 3-iodo-1H-benzimidazol-3-ium-2-ol.

Molecular Properties

Compound Name3-iodo-1H-benzimidazol-3-ium-2-ol
PubChem CID148973640
Molecular FormulaC7H6IN2O+
Molecular Weight261.04 g/mol
Exact Mass260.95
IUPAC Name3-iodo-1H-benzimidazol-3-ium-2-ol
SMILESOc1[nH]c2ccccc2[n+]1I
InChIInChI=1S/C7H5IN2O/c8-10-6-4-2-1-3-5(6)9-7(10)11/h1-4H,(H,9,11)/p+1
InChIKeyPUJJOKXOANLDTL-UHFFFAOYSA-O
XLogP1.36
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.04
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid
CID 2322704
2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol
CID 3577289
CID 131863122
CID 131863122
[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4066513
1-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-9-ium-1-ol triiodide
CID 138858054
(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile
CID 135909066
[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4994688
2-[(4R)-2-amino-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-4-yl]phenol
CID 7304704
2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium
CID 140853332
3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium
CID 153001026
3H-benzimidazol-1-ium-1-ylmethanol
CID 23187969
bis(1H-benzimidazol-2-yl)methanol
CID 3747179

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1H-benzimidazol-3-ium-2-ol?
The IUPAC name of 3-iodo-1H-benzimidazol-3-ium-2-ol (CID 148973640) is 3-iodo-1H-benzimidazol-3-ium-2-ol.
What is the SMILES notation for 3-iodo-1H-benzimidazol-3-ium-2-ol?
The canonical SMILES for 3-iodo-1H-benzimidazol-3-ium-2-ol is Oc1[nH]c2ccccc2[n+]1I.
What is the InChIKey of 3-iodo-1H-benzimidazol-3-ium-2-ol?
The InChIKey is PUJJOKXOANLDTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5IN2O/c8-10-6-4-2-1-3-5(6)9-7(10)11/h1-4H,(H,9,11)/p+1.
What are the key properties of 3-iodo-1H-benzimidazol-3-ium-2-ol?
3-iodo-1H-benzimidazol-3-ium-2-ol has a molecular weight of 261.04 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1H-benzimidazol-3-ium-2-ol is sourced from PubChem (CID 148973640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).