3-methyl-1H-imidazol-3-ium benzoate

C11H12N2O2 — CID 67541590

IUPAC3-methyl-1H-imidazol-3-ium benzoate
SMILESC[n+]1cc[nH]c1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C4H6N2/c8-7(9)6-4-2-1-3-5-6;1-6-3-2-5-4-6/h1-5H,(H,8,9);2-4H,1H3
InChIKeyQAZHFXSLVNXAHM-UHFFFAOYSA-N
MW204.23 g/mol
LogP-0.11
Rot. Bonds1

About 3-methyl-1H-imidazol-3-ium benzoate

3-methyl-1H-imidazol-3-ium benzoate (PubChem CID 67541590) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium benzoate.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium benzoate
PubChem CID67541590
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-methyl-1H-imidazol-3-ium benzoate
SMILESC[n+]1cc[nH]c1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C4H6N2/c8-7(9)6-4-2-1-3-5-6;1-6-3-2-5-4-6/h1-5H,(H,8,9);2-4H,1H3
InChIKeyQAZHFXSLVNXAHM-UHFFFAOYSA-N
XLogP-0.11
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-imidazol-3-ium benzoate?
The IUPAC name of 3-methyl-1H-imidazol-3-ium benzoate (CID 67541590) is 3-methyl-1H-imidazol-3-ium benzoate.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium benzoate?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium benzoate is C[n+]1cc[nH]c1.O=C([O-])c1ccccc1.
What is the InChIKey of 3-methyl-1H-imidazol-3-ium benzoate?
The InChIKey is QAZHFXSLVNXAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C4H6N2/c8-7(9)6-4-2-1-3-5-6;1-6-3-2-5-4-6/h1-5H,(H,8,9);2-4H,1H3.
What are the key properties of 3-methyl-1H-imidazol-3-ium benzoate?
3-methyl-1H-imidazol-3-ium benzoate has a molecular weight of 204.23 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-imidazol-3-ium benzoate is sourced from PubChem (CID 67541590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).