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

C7H9N3O3 — CID 106401837

IUPAC(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCc1ncon1
InChIInChI=1S/C7H9N3O3/c11-7(12)2-1-3-8-4-6-9-5-13-10-6/h1-2,5,8H,3-4H2,(H,11,12)/b2-1+
InChIKeyZQDNQWKNGLJGNW-OWOJBTEDSA-N
MW183.17 g/mol
LogP-0.20
Rot. Bonds5

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

(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid (PubChem CID 106401837) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
PubChem CID106401837
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCc1ncon1
InChIInChI=1S/C7H9N3O3/c11-7(12)2-1-3-8-4-6-9-5-13-10-6/h1-2,5,8H,3-4H2,(H,11,12)/b2-1+
InChIKeyZQDNQWKNGLJGNW-OWOJBTEDSA-N
XLogP-0.20
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.20
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394574
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394637
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394764
(E)-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-enamide
CID 106395515
ethyl (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106398696
(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
2-Ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401756
Methyl 2-methyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoate
CID 106401784
2-[(1,2,4-Oxadiazol-3-ylmethylamino)methyl]prop-2-enoic acid
CID 106401793
(E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid
CID 106401817

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid (CID 106401837) is (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid is O=C(O)/C=C/CNCc1ncon1.
What is the InChIKey of (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
The InChIKey is ZQDNQWKNGLJGNW-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H9N3O3/c11-7(12)2-1-3-8-4-6-9-5-13-10-6/h1-2,5,8H,3-4H2,(H,11,12)/b2-1+.
What are the key properties of (E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid?
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid has a molecular weight of 183.17 g/mol, XLogP of -0.20, 5 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)but-2-enoic acid is sourced from PubChem (CID 106401837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).