azanium 2-benzamidooxyacetate

C9H12N2O4 — CID 21321

IUPACazanium 2-benzamidooxyacetate
SMILESO=C([O-])CONC(=O)c1ccccc1.[NH4+]
InChIInChI=1S/C9H9NO4.H3N/c11-8(12)6-14-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);1H3
InChIKeyARRGVXFLPAQYKA-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.53
Rot. Bonds4

About azanium 2-benzamidooxyacetate

azanium 2-benzamidooxyacetate (PubChem CID 21321) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is azanium 2-benzamidooxyacetate.

Molecular Properties

Compound Nameazanium 2-benzamidooxyacetate
PubChem CID21321
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Nameazanium 2-benzamidooxyacetate
SMILESO=C([O-])CONC(=O)c1ccccc1.[NH4+]
InChIInChI=1S/C9H9NO4.H3N/c11-8(12)6-14-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);1H3
InChIKeyARRGVXFLPAQYKA-UHFFFAOYSA-N
XLogP-0.53
TPSA114.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium 2-benzamidooxyacetate?
The IUPAC name of azanium 2-benzamidooxyacetate (CID 21321) is azanium 2-benzamidooxyacetate.
What is the SMILES notation for azanium 2-benzamidooxyacetate?
The canonical SMILES for azanium 2-benzamidooxyacetate is O=C([O-])CONC(=O)c1ccccc1.[NH4+].
What is the InChIKey of azanium 2-benzamidooxyacetate?
The InChIKey is ARRGVXFLPAQYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.H3N/c11-8(12)6-14-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);1H3.
What are the key properties of azanium 2-benzamidooxyacetate?
azanium 2-benzamidooxyacetate has a molecular weight of 212.20 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-benzamidooxyacetate is sourced from PubChem (CID 21321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).