2-(4-azaniumylphenyl)acetate

C8H9NO2 — CID 139067909

IUPAC2-(4-azaniumylphenyl)acetate
SMILES[NH3+]c1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKeyCSEWAUGPAQPMDC-UHFFFAOYSA-N
MW151.16 g/mol
LogP-1.15
Rot. Bonds2

About 2-(4-azaniumylphenyl)acetate

2-(4-azaniumylphenyl)acetate (PubChem CID 139067909) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-(4-azaniumylphenyl)acetate.

Molecular Properties

Compound Name2-(4-azaniumylphenyl)acetate
PubChem CID139067909
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-(4-azaniumylphenyl)acetate
SMILES[NH3+]c1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKeyCSEWAUGPAQPMDC-UHFFFAOYSA-N
XLogP-1.15
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azaniumylphenyl)acetate?
The IUPAC name of 2-(4-azaniumylphenyl)acetate (CID 139067909) is 2-(4-azaniumylphenyl)acetate.
What is the SMILES notation for 2-(4-azaniumylphenyl)acetate?
The canonical SMILES for 2-(4-azaniumylphenyl)acetate is [NH3+]c1ccc(CC(=O)[O-])cc1.
What is the InChIKey of 2-(4-azaniumylphenyl)acetate?
The InChIKey is CSEWAUGPAQPMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11).
What are the key properties of 2-(4-azaniumylphenyl)acetate?
2-(4-azaniumylphenyl)acetate has a molecular weight of 151.16 g/mol, XLogP of -1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azaniumylphenyl)acetate is sourced from PubChem (CID 139067909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).