(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid

C8H9N3O4 — CID 106394764

IUPAC(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1ncon1
InChIInChI=1S/C8H9N3O4/c12-7(1-2-8(13)14)9-4-3-6-10-5-15-11-6/h1-2,5H,3-4H2,(H,9,12)(H,13,14)/b2-1+
InChIKeyHPHPDMDCQXFJBY-OWOJBTEDSA-N
MW211.18 g/mol
LogP-0.63
Rot. Bonds5

About (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 106394764) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID106394764
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1ncon1
InChIInChI=1S/C8H9N3O4/c12-7(1-2-8(13)14)9-4-3-6-10-5-15-11-6/h1-2,5H,3-4H2,(H,9,12)(H,13,14)/b2-1+
InChIKeyHPHPDMDCQXFJBY-OWOJBTEDSA-N
XLogP-0.63
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394637
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394702
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394755
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]prop-2-enamide
CID 106395560
ethyl (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoate
CID 106400493
(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
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106401345
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid (CID 106394764) is (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCCc1ncon1.
What is the InChIKey of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is HPHPDMDCQXFJBY-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H9N3O4/c12-7(1-2-8(13)14)9-4-3-6-10-5-15-11-6/h1-2,5H,3-4H2,(H,9,12)(H,13,14)/b2-1+.
What are the key properties of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 211.18 g/mol, XLogP of -0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106394764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).