2-acetyloxyimino-3-oxobutanoic acid

C6H7NO5 — CID 54488999

IUPAC2-acetyloxyimino-3-oxobutanoic acid
SMILESCC(=O)ON=C(C(C)=O)C(=O)O
InChIInChI=1S/C6H7NO5/c1-3(8)5(6(10)11)7-12-4(2)9/h1-2H3,(H,10,11)
InChIKeyXUKGLGHVUIBIGF-UHFFFAOYSA-N
MW173.12 g/mol
LogP-0.42
Rot. Bonds3

About 2-acetyloxyimino-3-oxobutanoic acid

2-acetyloxyimino-3-oxobutanoic acid (PubChem CID 54488999) has the molecular formula C6H7NO5 and a molecular weight of 173.12 g/mol. Its IUPAC name is 2-acetyloxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name2-acetyloxyimino-3-oxobutanoic acid
PubChem CID54488999
Molecular FormulaC6H7NO5
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name2-acetyloxyimino-3-oxobutanoic acid
SMILESCC(=O)ON=C(C(C)=O)C(=O)O
InChIInChI=1S/C6H7NO5/c1-3(8)5(6(10)11)7-12-4(2)9/h1-2H3,(H,10,11)
InChIKeyXUKGLGHVUIBIGF-UHFFFAOYSA-N
XLogP-0.42
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyimino-3-oxobutanoic acid?
The IUPAC name of 2-acetyloxyimino-3-oxobutanoic acid (CID 54488999) is 2-acetyloxyimino-3-oxobutanoic acid.
What is the SMILES notation for 2-acetyloxyimino-3-oxobutanoic acid?
The canonical SMILES for 2-acetyloxyimino-3-oxobutanoic acid is CC(=O)ON=C(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxyimino-3-oxobutanoic acid?
The InChIKey is XUKGLGHVUIBIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5/c1-3(8)5(6(10)11)7-12-4(2)9/h1-2H3,(H,10,11).
What are the key properties of 2-acetyloxyimino-3-oxobutanoic acid?
2-acetyloxyimino-3-oxobutanoic acid has a molecular weight of 173.12 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyimino-3-oxobutanoic acid is sourced from PubChem (CID 54488999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).