1-ethyl-3-methylbenzimidazol-3-ium formate

C11H14N2O2 — CID 142755390

IUPAC1-ethyl-3-methylbenzimidazol-3-ium formate
SMILESCCn1c[n+](C)c2ccccc21.O=C[O-]
InChIInChI=1S/C10H13N2.CH2O2/c1-3-12-8-11(2)9-6-4-5-7-10(9)12;2-1-3/h4-8H,3H2,1-2H3;1H,(H,2,3)/q+1;/p-1
InChIKeyIHNYHFYRLUXBRM-UHFFFAOYSA-M
MW206.25 g/mol
LogP-0.15
Rot. Bonds1

About 1-ethyl-3-methylbenzimidazol-3-ium formate

1-ethyl-3-methylbenzimidazol-3-ium formate (PubChem CID 142755390) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 1-ethyl-3-methylbenzimidazol-3-ium formate.

Molecular Properties

Compound Name1-ethyl-3-methylbenzimidazol-3-ium formate
PubChem CID142755390
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name1-ethyl-3-methylbenzimidazol-3-ium formate
SMILESCCn1c[n+](C)c2ccccc21.O=C[O-]
InChIInChI=1S/C10H13N2.CH2O2/c1-3-12-8-11(2)9-6-4-5-7-10(9)12;2-1-3/h4-8H,3H2,1-2H3;1H,(H,2,3)/q+1;/p-1
InChIKeyIHNYHFYRLUXBRM-UHFFFAOYSA-M
XLogP-0.15
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde
CID 89178950
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
CID 13211192
1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium
CID 915028
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide
CID 24808790
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylbenzimidazol-3-ium formate?
The IUPAC name of 1-ethyl-3-methylbenzimidazol-3-ium formate (CID 142755390) is 1-ethyl-3-methylbenzimidazol-3-ium formate.
What is the SMILES notation for 1-ethyl-3-methylbenzimidazol-3-ium formate?
The canonical SMILES for 1-ethyl-3-methylbenzimidazol-3-ium formate is CCn1c[n+](C)c2ccccc21.O=C[O-].
What is the InChIKey of 1-ethyl-3-methylbenzimidazol-3-ium formate?
The InChIKey is IHNYHFYRLUXBRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13N2.CH2O2/c1-3-12-8-11(2)9-6-4-5-7-10(9)12;2-1-3/h4-8H,3H2,1-2H3;1H,(H,2,3)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylbenzimidazol-3-ium formate?
1-ethyl-3-methylbenzimidazol-3-ium formate has a molecular weight of 206.25 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylbenzimidazol-3-ium formate is sourced from PubChem (CID 142755390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).