2-azaniumyl-2-phenylacetate

C8H9NO2 — CID 25200329

IUPAC2-azaniumyl-2-phenylacetate
SMILES[NH3+]C(C(=O)[O-])c1ccccc1
InChIInChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
InChIKeyZGUNAGUHMKGQNY-UHFFFAOYSA-N
MW151.16 g/mol
LogP-1.28
Rot. Bonds2

About 2-azaniumyl-2-phenylacetate

2-azaniumyl-2-phenylacetate (PubChem CID 25200329) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-azaniumyl-2-phenylacetate.

Molecular Properties

Compound Name2-azaniumyl-2-phenylacetate
PubChem CID25200329
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-azaniumyl-2-phenylacetate
SMILES[NH3+]C(C(=O)[O-])c1ccccc1
InChIInChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
InChIKeyZGUNAGUHMKGQNY-UHFFFAOYSA-N
XLogP-1.28
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 ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-2-phenylacetate?
The IUPAC name of 2-azaniumyl-2-phenylacetate (CID 25200329) is 2-azaniumyl-2-phenylacetate.
What is the SMILES notation for 2-azaniumyl-2-phenylacetate?
The canonical SMILES for 2-azaniumyl-2-phenylacetate is [NH3+]C(C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-azaniumyl-2-phenylacetate?
The InChIKey is ZGUNAGUHMKGQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11).
What are the key properties of 2-azaniumyl-2-phenylacetate?
2-azaniumyl-2-phenylacetate has a molecular weight of 151.16 g/mol, XLogP of -1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-2-phenylacetate is sourced from PubChem (CID 25200329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).