(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid

C7H7N3O4 — CID 106394637

IUPAC(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ncon1
InChIInChI=1S/C7H7N3O4/c11-6(1-2-7(12)13)8-3-5-9-4-14-10-5/h1-2,4H,3H2,(H,8,11)(H,12,13)/b2-1+
InChIKeyROWYKWBYHMBLCG-OWOJBTEDSA-N
MW197.15 g/mol
LogP-0.67
Rot. Bonds4

About (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid

(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid (PubChem CID 106394637) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
PubChem CID106394637
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ncon1
InChIInChI=1S/C7H7N3O4/c11-6(1-2-7(12)13)8-3-5-9-4-14-10-5/h1-2,4H,3H2,(H,8,11)(H,12,13)/b2-1+
InChIKeyROWYKWBYHMBLCG-OWOJBTEDSA-N
XLogP-0.67
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394574
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394626
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394764
N-(1,2,4-oxadiazol-3-ylmethyl)prop-2-enamide
CID 106395489
(E)-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-enamide
CID 106395515
(E)-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401314
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106401336
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]but-2-enoic acid
CID 106401708
(E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid
CID 106401817
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401837
3-Methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401851
2-Methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401858

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid (CID 106394637) is (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCc1ncon1.
What is the InChIKey of (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid?
The InChIKey is ROWYKWBYHMBLCG-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H7N3O4/c11-6(1-2-7(12)13)8-3-5-9-4-14-10-5/h1-2,4H,3H2,(H,8,11)(H,12,13)/b2-1+.
What are the key properties of (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid?
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid has a molecular weight of 197.15 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 106394637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).