2-hydroxyethylazanium benzoate

C9H13NO3 — CID 20343

IUPAC2-hydroxyethylazanium benzoate
SMILESO=C([O-])c1ccccc1.[NH3+]CCO
InChIInChI=1S/C7H6O2.C2H7NO/c8-7(9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);4H,1-3H2
InChIKeyWUGCLPOLOCIDHW-UHFFFAOYSA-N
MW183.21 g/mol
LogP-1.73
Rot. Bonds2

About 2-hydroxyethylazanium benzoate

2-hydroxyethylazanium benzoate (PubChem CID 20343) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-hydroxyethylazanium benzoate.

Molecular Properties

Compound Name2-hydroxyethylazanium benzoate
PubChem CID20343
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-hydroxyethylazanium benzoate
SMILESO=C([O-])c1ccccc1.[NH3+]CCO
InChIInChI=1S/C7H6O2.C2H7NO/c8-7(9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);4H,1-3H2
InChIKeyWUGCLPOLOCIDHW-UHFFFAOYSA-N
XLogP-1.73
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylazanium benzoate?
The IUPAC name of 2-hydroxyethylazanium benzoate (CID 20343) is 2-hydroxyethylazanium benzoate.
What is the SMILES notation for 2-hydroxyethylazanium benzoate?
The canonical SMILES for 2-hydroxyethylazanium benzoate is O=C([O-])c1ccccc1.[NH3+]CCO.
What is the InChIKey of 2-hydroxyethylazanium benzoate?
The InChIKey is WUGCLPOLOCIDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C2H7NO/c8-7(9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);4H,1-3H2.
What are the key properties of 2-hydroxyethylazanium benzoate?
2-hydroxyethylazanium benzoate has a molecular weight of 183.21 g/mol, XLogP of -1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylazanium benzoate is sourced from PubChem (CID 20343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).