1H-benzimidazol-3-ium-2-ylmethanol bromide

C8H9BrN2O — CID 146026346

IUPAC1H-benzimidazol-3-ium-2-ylmethanol bromide
SMILESOCc1[nH]c2ccccc2[nH+]1.[Br-]
InChIInChI=1S/C8H8N2O.BrH/c11-5-8-9-6-3-1-2-4-7(6)10-8;/h1-4,11H,5H2,(H,9,10);1H
InChIKeyJJRHFNUIDRLSKR-UHFFFAOYSA-N
MW229.08 g/mol
LogP-2.52
Rot. Bonds1

About 1H-benzimidazol-3-ium-2-ylmethanol bromide

1H-benzimidazol-3-ium-2-ylmethanol bromide (PubChem CID 146026346) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium-2-ylmethanol bromide.

Molecular Properties

Compound Name1H-benzimidazol-3-ium-2-ylmethanol bromide
PubChem CID146026346
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name1H-benzimidazol-3-ium-2-ylmethanol bromide
SMILESOCc1[nH]c2ccccc2[nH+]1.[Br-]
InChIInChI=1S/C8H8N2O.BrH/c11-5-8-9-6-3-1-2-4-7(6)10-8;/h1-4,11H,5H2,(H,9,10);1H
InChIKeyJJRHFNUIDRLSKR-UHFFFAOYSA-N
XLogP-2.52
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 5-2.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(phenoxymethyl)-1H-benzimidazol-3-ium
CID 4739127
2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one
CID 135538272
N,N-diethyl-1H-benzimidazol-3-ium-2-amine
CID 2307465
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide
CID 4558221
2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride
CID 139146124
1-(1H-benzimidazol-3-ium-2-yl)propylazanium dichloride
CID 44666654
potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate
CID 139198644
(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile
CID 135870652
1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea
CID 3647540
2-(3-bromophenyl)-1H-benzimidazol-3-ium
CID 4651574
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide
CID 4615529
(3-amino-1H-indol-2-yl)methanol
CID 133058888

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium-2-ylmethanol bromide?
The IUPAC name of 1H-benzimidazol-3-ium-2-ylmethanol bromide (CID 146026346) is 1H-benzimidazol-3-ium-2-ylmethanol bromide.
What is the SMILES notation for 1H-benzimidazol-3-ium-2-ylmethanol bromide?
The canonical SMILES for 1H-benzimidazol-3-ium-2-ylmethanol bromide is OCc1[nH]c2ccccc2[nH+]1.[Br-].
What is the InChIKey of 1H-benzimidazol-3-ium-2-ylmethanol bromide?
The InChIKey is JJRHFNUIDRLSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O.BrH/c11-5-8-9-6-3-1-2-4-7(6)10-8;/h1-4,11H,5H2,(H,9,10);1H.
What are the key properties of 1H-benzimidazol-3-ium-2-ylmethanol bromide?
1H-benzimidazol-3-ium-2-ylmethanol bromide has a molecular weight of 229.08 g/mol, XLogP of -2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium-2-ylmethanol bromide is sourced from PubChem (CID 146026346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).