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

C8H11N3O3 — CID 106402077

IUPAC(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCc1ncon1
InChIInChI=1S/C8H11N3O3/c12-8(13)2-1-4-9-5-3-7-10-6-14-11-7/h1-2,6,9H,3-5H2,(H,12,13)/b2-1+
InChIKeyJFOHXUFJJPGFIG-OWOJBTEDSA-N
MW197.19 g/mol
LogP-0.16
Rot. Bonds6

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

(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid (PubChem CID 106402077) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
PubChem CID106402077
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCc1ncon1
InChIInChI=1S/C8H11N3O3/c12-8(13)2-1-4-9-5-3-7-10-6-14-11-7/h1-2,6,9H,3-5H2,(H,12,13)/b2-1+
InChIKeyJFOHXUFJJPGFIG-OWOJBTEDSA-N
XLogP-0.16
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394764
ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106398696
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
(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
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401965

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid (CID 106402077) is (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid is O=C(O)/C=C/CNCCc1ncon1.
What is the InChIKey of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid?
The InChIKey is JFOHXUFJJPGFIG-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-8(13)2-1-4-9-5-3-7-10-6-14-11-7/h1-2,6,9H,3-5H2,(H,12,13)/b2-1+.
What are the key properties of (E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid?
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]but-2-enoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.16, 6 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]but-2-enoic acid is sourced from PubChem (CID 106402077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).