2-methoxyimino-3-oxobutanoic acid

C5H7NO4 — CID 54183495

IUPAC2-methoxyimino-3-oxobutanoic acid
SMILESCON=C(C(C)=O)C(=O)O
InChIInChI=1S/C5H7NO4/c1-3(7)4(5(8)9)6-10-2/h1-2H3,(H,8,9)
InChIKeyPDMXDQQSMYSAKV-UHFFFAOYSA-N
MW145.11 g/mol
LogP-0.34
Rot. Bonds3

About 2-methoxyimino-3-oxobutanoic acid

2-methoxyimino-3-oxobutanoic acid (PubChem CID 54183495) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is 2-methoxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name2-methoxyimino-3-oxobutanoic acid
PubChem CID54183495
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name2-methoxyimino-3-oxobutanoic acid
SMILESCON=C(C(C)=O)C(=O)O
InChIInChI=1S/C5H7NO4/c1-3(7)4(5(8)9)6-10-2/h1-2H3,(H,8,9)
InChIKeyPDMXDQQSMYSAKV-UHFFFAOYSA-N
XLogP-0.34
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyimino-3-oxobutanoic acid?
The IUPAC name of 2-methoxyimino-3-oxobutanoic acid (CID 54183495) is 2-methoxyimino-3-oxobutanoic acid.
What is the SMILES notation for 2-methoxyimino-3-oxobutanoic acid?
The canonical SMILES for 2-methoxyimino-3-oxobutanoic acid is CON=C(C(C)=O)C(=O)O.
What is the InChIKey of 2-methoxyimino-3-oxobutanoic acid?
The InChIKey is PDMXDQQSMYSAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4/c1-3(7)4(5(8)9)6-10-2/h1-2H3,(H,8,9).
What are the key properties of 2-methoxyimino-3-oxobutanoic acid?
2-methoxyimino-3-oxobutanoic acid has a molecular weight of 145.11 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyimino-3-oxobutanoic acid is sourced from PubChem (CID 54183495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).