2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate

C13H15N2O3+ — CID 127029511

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
SMILESC[n+]1ccn(CCOC(=O)c2ccccc2O)c1
InChIInChI=1S/C13H14N2O3/c1-14-6-7-15(10-14)8-9-18-13(17)11-4-2-3-5-12(11)16/h2-7,10H,8-9H2,1H3/p+1
InChIKeyZDCUKVFRAPOLSJ-UHFFFAOYSA-O
MW247.27 g/mol
LogP0.88
Rot. Bonds4

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate

2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate (PubChem CID 127029511) has the molecular formula C13H15N2O3+ and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
PubChem CID127029511
Molecular FormulaC13H15N2O3+
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
SMILESC[n+]1ccn(CCOC(=O)c2ccccc2O)c1
InChIInChI=1S/C13H14N2O3/c1-14-6-7-15(10-14)8-9-18-13(17)11-4-2-3-5-12(11)16/h2-7,10H,8-9H2,1H3/p+1
InChIKeyZDCUKVFRAPOLSJ-UHFFFAOYSA-O
XLogP0.88
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate
CID 56649855
ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate
CID 3477064
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate
CID 16752873
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate
CID 11659181
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
magnesium;hydride;2-(2-hydroxybenzoyl)oxyethyl-trimethylazanium
CID 172995002
2-chloroethyl 2-hydroxybenzoate
CID 13052757
2-fluoroethyl 2-hydroxybenzoate
CID 158044446
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate
CID 139254848
1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate
CID 139217860

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate (CID 127029511) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate is C[n+]1ccn(CCOC(=O)c2ccccc2O)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate?
The InChIKey is ZDCUKVFRAPOLSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O3/c1-14-6-7-15(10-14)8-9-18-13(17)11-4-2-3-5-12(11)16/h2-7,10H,8-9H2,1H3/p+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate has a molecular weight of 247.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate is sourced from PubChem (CID 127029511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).