(2-aminophenyl) 2-pyridin-1-ium-1-ylacetate

C13H13N2O2+ — CID 3165335

IUPAC(2-aminophenyl) 2-pyridin-1-ium-1-ylacetate
SMILESNc1ccccc1OC(=O)C[n+]1ccccc1
InChIInChI=1S/C13H13N2O2/c14-11-6-2-3-7-12(11)17-13(16)10-15-8-4-1-5-9-15/h1-9H,10,14H2/q+1
InChIKeyQRVKDYMOOAGDGJ-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.16
Rot. Bonds3

About (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate

(2-aminophenyl) 2-pyridin-1-ium-1-ylacetate (PubChem CID 3165335) has the molecular formula C13H13N2O2+ and a molecular weight of 229.26 g/mol. Its IUPAC name is (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate.

Molecular Properties

Compound Name(2-aminophenyl) 2-pyridin-1-ium-1-ylacetate
PubChem CID3165335
Molecular FormulaC13H13N2O2+
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name(2-aminophenyl) 2-pyridin-1-ium-1-ylacetate
SMILESNc1ccccc1OC(=O)C[n+]1ccccc1
InChIInChI=1S/C13H13N2O2/c14-11-6-2-3-7-12(11)17-13(16)10-15-8-4-1-5-9-15/h1-9H,10,14H2/q+1
InChIKeyQRVKDYMOOAGDGJ-UHFFFAOYSA-N
XLogP1.16
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate?
The IUPAC name of (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate (CID 3165335) is (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate.
What is the SMILES notation for (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate?
The canonical SMILES for (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate is Nc1ccccc1OC(=O)C[n+]1ccccc1.
What is the InChIKey of (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate?
The InChIKey is QRVKDYMOOAGDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O2/c14-11-6-2-3-7-12(11)17-13(16)10-15-8-4-1-5-9-15/h1-9H,10,14H2/q+1.
What are the key properties of (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate?
(2-aminophenyl) 2-pyridin-1-ium-1-ylacetate has a molecular weight of 229.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl) 2-pyridin-1-ium-1-ylacetate is sourced from PubChem (CID 3165335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).