3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid

C6H9N3O6S — CID 172780795

IUPAC3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid
SMILESCON=CC(=O)NC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C6H9N3O6S/c1-15-7-2-5(10)8-4-3-9(6(4)11)16(12,13)14/h2,4H,3H2,1H3,(H,8,10)(H,12,13,14)
InChIKeyNYIKRUCINKGGDT-UHFFFAOYSA-N
MW251.22 g/mol
LogP-2.25
Rot. Bonds4

About 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid

3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 172780795) has the molecular formula C6H9N3O6S and a molecular weight of 251.22 g/mol. Its IUPAC name is 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID172780795
Molecular FormulaC6H9N3O6S
Molecular Weight251.22 g/mol
Exact Mass251.02
IUPAC Name3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid
SMILESCON=CC(=O)NC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C6H9N3O6S/c1-15-7-2-5(10)8-4-3-9(6(4)11)16(12,13)14/h2,4H,3H2,1H3,(H,8,10)(H,12,13,14)
InChIKeyNYIKRUCINKGGDT-UHFFFAOYSA-N
XLogP-2.25
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid (CID 172780795) is 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid is CON=CC(=O)NC1CN(S(=O)(=O)O)C1=O.
What is the InChIKey of 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is NYIKRUCINKGGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O6S/c1-15-7-2-5(10)8-4-3-9(6(4)11)16(12,13)14/h2,4H,3H2,1H3,(H,8,10)(H,12,13,14).
What are the key properties of 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid?
3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 251.22 g/mol, XLogP of -2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyiminoacetyl)amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 172780795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).