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

C6H7N3O3 — CID 106401817

IUPAC(E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCc1ncon1
InChIInChI=1S/C6H7N3O3/c10-6(11)1-2-7-3-5-8-4-12-9-5/h1-2,4,7H,3H2,(H,10,11)/b2-1+
InChIKeyDUQNFGKKHWLYSZ-OWOJBTEDSA-N
MW169.14 g/mol
LogP-0.24
Rot. Bonds4

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

(E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid (PubChem CID 106401817) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid
PubChem CID106401817
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name(E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCc1ncon1
InChIInChI=1S/C6H7N3O3/c10-6(11)1-2-7-3-5-8-4-12-9-5/h1-2,4,7H,3H2,(H,10,11)/b2-1+
InChIKeyDUQNFGKKHWLYSZ-OWOJBTEDSA-N
XLogP-0.24
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-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-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394637
(E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoic acid
CID 106401685
methyl (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoate
CID 106401759
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401837
(E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
CID 106402062

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid (CID 106401817) is (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid is O=C(O)/C=C/NCc1ncon1.
What is the InChIKey of (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid?
The InChIKey is DUQNFGKKHWLYSZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H7N3O3/c10-6(11)1-2-7-3-5-8-4-12-9-5/h1-2,4,7H,3H2,(H,10,11)/b2-1+.
What are the key properties of (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid?
(E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid has a molecular weight of 169.14 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,2,4-oxadiazol-3-ylmethylamino)prop-2-enoic acid is sourced from PubChem (CID 106401817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).