(4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium

C4H10N2O5+2 — CID 6368462

IUPAC(4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium
SMILES[NH3+]OC(=O)CC(O)C(=O)O[NH3+]
InChIInChI=1S/C4H10N2O5/c5-10-3(8)1-2(7)4(9)11-6/h2,7H,1H2,5-6H3/q+2
InChIKeyAJNPGXVXMQZYLE-UHFFFAOYSA-N
MW166.13 g/mol
LogP-3.86
Rot. Bonds3

About (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium

(4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium (PubChem CID 6368462) has the molecular formula C4H10N2O5+2 and a molecular weight of 166.13 g/mol. Its IUPAC name is (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium.

Molecular Properties

Compound Name(4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium
PubChem CID6368462
Molecular FormulaC4H10N2O5+2
Molecular Weight166.13 g/mol
Exact Mass166.06
IUPAC Name(4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium
SMILES[NH3+]OC(=O)CC(O)C(=O)O[NH3+]
InChIInChI=1S/C4H10N2O5/c5-10-3(8)1-2(7)4(9)11-6/h2,7H,1H2,5-6H3/q+2
InChIKeyAJNPGXVXMQZYLE-UHFFFAOYSA-N
XLogP-3.86
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-3.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium 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 (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium?
The IUPAC name of (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium (CID 6368462) is (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium.
What is the SMILES notation for (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium?
The canonical SMILES for (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium is [NH3+]OC(=O)CC(O)C(=O)O[NH3+].
What is the InChIKey of (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium?
The InChIKey is AJNPGXVXMQZYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O5/c5-10-3(8)1-2(7)4(9)11-6/h2,7H,1H2,5-6H3/q+2.
What are the key properties of (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium?
(4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium has a molecular weight of 166.13 g/mol, XLogP of -3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azaniumyloxy-2-hydroxy-4-oxobutanoyl)oxyazanium is sourced from PubChem (CID 6368462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).