(benzylamino)azanium;2-hydroxy-2-oxoacetate

C9H12N2O4 — CID 56842598

IUPAC(benzylamino)azanium;2-hydroxy-2-oxoacetate
SMILESO=C([O-])C(=O)O.[NH3+]NCc1ccccc1
InChIInChI=1S/C7H10N2.C2H2O4/c8-9-6-7-4-2-1-3-5-7;3-1(4)2(5)6/h1-5,9H,6,8H2;(H,3,4)(H,5,6)
InChIKeyRCHUSXHCJLZTEY-UHFFFAOYSA-N
MW212.21 g/mol
LogP-2.25
Rot. Bonds2

About (benzylamino)azanium;2-hydroxy-2-oxoacetate

(benzylamino)azanium;2-hydroxy-2-oxoacetate (PubChem CID 56842598) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is (benzylamino)azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name(benzylamino)azanium;2-hydroxy-2-oxoacetate
PubChem CID56842598
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name(benzylamino)azanium;2-hydroxy-2-oxoacetate
SMILESO=C([O-])C(=O)O.[NH3+]NCc1ccccc1
InChIInChI=1S/C7H10N2.C2H2O4/c8-9-6-7-4-2-1-3-5-7;3-1(4)2(5)6/h1-5,9H,6,8H2;(H,3,4)(H,5,6)
InChIKeyRCHUSXHCJLZTEY-UHFFFAOYSA-N
XLogP-2.25
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (benzylamino)azanium;2-hydroxy-2-oxoacetate 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 (benzylamino)azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of (benzylamino)azanium;2-hydroxy-2-oxoacetate (CID 56842598) is (benzylamino)azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for (benzylamino)azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for (benzylamino)azanium;2-hydroxy-2-oxoacetate is O=C([O-])C(=O)O.[NH3+]NCc1ccccc1.
What is the InChIKey of (benzylamino)azanium;2-hydroxy-2-oxoacetate?
The InChIKey is RCHUSXHCJLZTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C2H2O4/c8-9-6-7-4-2-1-3-5-7;3-1(4)2(5)6/h1-5,9H,6,8H2;(H,3,4)(H,5,6).
What are the key properties of (benzylamino)azanium;2-hydroxy-2-oxoacetate?
(benzylamino)azanium;2-hydroxy-2-oxoacetate has a molecular weight of 212.21 g/mol, XLogP of -2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino)azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 56842598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).