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

C13H15ClN2O3 — CID 127036652

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride
SMILESC[n+]1ccn(CCOC(=O)c2ccccc2O)c1.[Cl-]
InChIInChI=1S/C13H14N2O3.ClH/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;1H
InChIKeyZANJWLLGTIUYLF-UHFFFAOYSA-N
MW282.73 g/mol
LogP-2.12
Rot. Bonds4

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

2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride (PubChem CID 127036652) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride
PubChem CID127036652
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride
SMILESC[n+]1ccn(CCOC(=O)c2ccccc2O)c1.[Cl-]
InChIInChI=1S/C13H14N2O3.ClH/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;1H
InChIKeyZANJWLLGTIUYLF-UHFFFAOYSA-N
XLogP-2.12
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 5-2.12
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride (CID 127036652) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride is C[n+]1ccn(CCOC(=O)c2ccccc2O)c1.[Cl-].
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride?
The InChIKey is ZANJWLLGTIUYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.ClH/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;1H.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride?
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate chloride has a molecular weight of 282.73 g/mol, XLogP of -2.12, 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 chloride is sourced from PubChem (CID 127036652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).