(E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid

C7H9N3O3 — CID 106401942

IUPAC(E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCc1ncno1
InChIInChI=1S/C7H9N3O3/c11-7(12)2-4-8-3-1-6-9-5-10-13-6/h2,4-5,8H,1,3H2,(H,11,12)/b4-2+
InChIKeyZGLBMALJNBIOOO-DUXPYHPUSA-N
MW183.17 g/mol
LogP-0.20
Rot. Bonds5

About (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid

(E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid (PubChem CID 106401942) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid
PubChem CID106401942
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name(E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCc1ncno1
InChIInChI=1S/C7H9N3O3/c11-7(12)2-4-8-3-1-6-9-5-10-13-6/h2,4-5,8H,1,3H2,(H,11,12)/b4-2+
InChIKeyZGLBMALJNBIOOO-DUXPYHPUSA-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'}

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Related Compounds

(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394702
methyl (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoate
CID 106401886
2-[[2-(1,2,4-Oxadiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
CID 106401920
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoic acid
CID 106401965
(E)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
CID 106402062
(E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid
CID 106419702
(E)-4-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 114184071

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid (CID 106401942) is (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid is O=C(O)/C=C/NCCc1ncno1.
What is the InChIKey of (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid?
The InChIKey is ZGLBMALJNBIOOO-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H9N3O3/c11-7(12)2-4-8-3-1-6-9-5-10-13-6/h2,4-5,8H,1,3H2,(H,11,12)/b4-2+.
What are the key properties of (E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid?
(E)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-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)-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid is sourced from PubChem (CID 106401942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).