(2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate

C12H17NO4 — CID 154662720

IUPAC(2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate
SMILESC=CCOc1ccc(O)c(C[NH3+])c1.CC(=O)[O-]
InChIInChI=1S/C10H13NO2.C2H4O2/c1-2-5-13-9-3-4-10(12)8(6-9)7-11;1-2(3)4/h2-4,6,12H,1,5,7,11H2;1H3,(H,3,4)
InChIKeyWIYIHUXVELXFGG-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.54
Rot. Bonds4

About (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate

(2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate (PubChem CID 154662720) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate.

Molecular Properties

Compound Name(2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate
PubChem CID154662720
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate
SMILESC=CCOc1ccc(O)c(C[NH3+])c1.CC(=O)[O-]
InChIInChI=1S/C10H13NO2.C2H4O2/c1-2-5-13-9-3-4-10(12)8(6-9)7-11;1-2(3)4/h2-4,6,12H,1,5,7,11H2;1H3,(H,3,4)
InChIKeyWIYIHUXVELXFGG-UHFFFAOYSA-N
XLogP-0.54
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate?
The IUPAC name of (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate (CID 154662720) is (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate.
What is the SMILES notation for (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate?
The canonical SMILES for (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate is C=CCOc1ccc(O)c(C[NH3+])c1.CC(=O)[O-].
What is the InChIKey of (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate?
The InChIKey is WIYIHUXVELXFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C2H4O2/c1-2-5-13-9-3-4-10(12)8(6-9)7-11;1-2(3)4/h2-4,6,12H,1,5,7,11H2;1H3,(H,3,4).
What are the key properties of (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate?
(2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate has a molecular weight of 239.27 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-prop-2-enoxyphenyl)methylazanium acetate is sourced from PubChem (CID 154662720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).