(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid

C4H5NO4 — CID 5478306

IUPAC(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NO
InChIInChI=1S/C4H5NO4/c6-3(5-9)1-2-4(7)8/h1-2,9H,(H,5,6)(H,7,8)/b2-1+
InChIKeyAJDJOIBQIDHDTG-OWOJBTEDSA-N
MW131.09 g/mol
LogP-0.87
Rot. Bonds2

About (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid

(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid (PubChem CID 5478306) has the molecular formula C4H5NO4 and a molecular weight of 131.09 g/mol. Its IUPAC name is (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid
PubChem CID5478306
Molecular FormulaC4H5NO4
Molecular Weight131.09 g/mol
Exact Mass131.02
IUPAC Name(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NO
InChIInChI=1S/C4H5NO4/c6-3(5-9)1-2-4(7)8/h1-2,9H,(H,5,6)(H,7,8)/b2-1+
InChIKeyAJDJOIBQIDHDTG-OWOJBTEDSA-N
XLogP-0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.09
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid (CID 5478306) is (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NO.
What is the InChIKey of (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid?
The InChIKey is AJDJOIBQIDHDTG-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H5NO4/c6-3(5-9)1-2-4(7)8/h1-2,9H,(H,5,6)(H,7,8)/b2-1+.
What are the key properties of (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid?
(E)-4-(hydroxyamino)-4-oxobut-2-enoic acid has a molecular weight of 131.09 g/mol, XLogP of -0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(hydroxyamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5478306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).