(E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid

C7H8N2O3 — CID 83764685

IUPAC(E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid
SMILESCCc1nc(/C=C/C(=O)O)no1
InChIInChI=1S/C7H8N2O3/c1-2-6-8-5(9-12-6)3-4-7(10)11/h3-4H,2H2,1H3,(H,10,11)/b4-3+
InChIKeyGJXQSZQIYLFUKL-ONEGZZNKSA-N
MW168.15 g/mol
LogP0.73
Rot. Bonds3

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

(E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid (PubChem CID 83764685) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is (E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid
PubChem CID83764685
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name(E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid
SMILESCCc1nc(/C=C/C(=O)O)no1
InChIInChI=1S/C7H8N2O3/c1-2-6-8-5(9-12-6)3-4-7(10)11/h3-4H,2H2,1H3,(H,10,11)/b4-3+
InChIKeyGJXQSZQIYLFUKL-ONEGZZNKSA-N
XLogP0.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid (CID 83764685) is (E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid is CCc1nc(/C=C/C(=O)O)no1.
What is the InChIKey of (E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid?
The InChIKey is GJXQSZQIYLFUKL-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-2-6-8-5(9-12-6)3-4-7(10)11/h3-4H,2H2,1H3,(H,10,11)/b4-3+.
What are the key properties of (E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid?
(E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid has a molecular weight of 168.15 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 83764685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).