2-(phenoxymethyl)-1H-benzimidazol-3-ium

C14H13N2O+ — CID 4739127

IUPAC2-(phenoxymethyl)-1H-benzimidazol-3-ium
SMILESc1ccc(OCc2[nH]c3ccccc3[nH+]2)cc1
InChIInChI=1S/C14H12N2O/c1-2-6-11(7-3-1)17-10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)/p+1
InChIKeyXATKRQREMKIRLA-UHFFFAOYSA-O
MW225.27 g/mol
LogP2.56
Rot. Bonds3

About 2-(phenoxymethyl)-1H-benzimidazol-3-ium

2-(phenoxymethyl)-1H-benzimidazol-3-ium (PubChem CID 4739127) has the molecular formula C14H13N2O+ and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(phenoxymethyl)-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-(phenoxymethyl)-1H-benzimidazol-3-ium
PubChem CID4739127
Molecular FormulaC14H13N2O+
Molecular Weight225.27 g/mol
Exact Mass225.10
IUPAC Name2-(phenoxymethyl)-1H-benzimidazol-3-ium
SMILESc1ccc(OCc2[nH]c3ccccc3[nH+]2)cc1
InChIInChI=1S/C14H12N2O/c1-2-6-11(7-3-1)17-10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)/p+1
InChIKeyXATKRQREMKIRLA-UHFFFAOYSA-O
XLogP2.56
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(phenoxymethyl)-1H-cinnolin-4-one
CID 15195548
N,N-diethyl-1H-benzimidazol-3-ium-2-amine
CID 2307465
2-chloro-5-(phenoxymethyl)thiophene
CID 60655556
1-fluoro-4-(phenoxymethyl)benzene
CID 957495
1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene
CID 139065941
2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3629635
phenoxymethylbenzene;tetradecane
CID 175006528
3-(phenoxymethyl)-1H-pyrrole
CID 141444367
2,5-dimethyl-4-(phenoxymethyl)-1,3-thiazole
CID 173249504
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
4-(phenoxymethyl)aniline
CID 12712561
5,6-difluoro-2-(phenoxymethyl)-1H-benzimidazole
CID 55025178

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-1H-benzimidazol-3-ium?
The IUPAC name of 2-(phenoxymethyl)-1H-benzimidazol-3-ium (CID 4739127) is 2-(phenoxymethyl)-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-(phenoxymethyl)-1H-benzimidazol-3-ium?
The canonical SMILES for 2-(phenoxymethyl)-1H-benzimidazol-3-ium is c1ccc(OCc2[nH]c3ccccc3[nH+]2)cc1.
What is the InChIKey of 2-(phenoxymethyl)-1H-benzimidazol-3-ium?
The InChIKey is XATKRQREMKIRLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N2O/c1-2-6-11(7-3-1)17-10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)/p+1.
What are the key properties of 2-(phenoxymethyl)-1H-benzimidazol-3-ium?
2-(phenoxymethyl)-1H-benzimidazol-3-ium has a molecular weight of 225.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-1H-benzimidazol-3-ium is sourced from PubChem (CID 4739127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).