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

C6H6N2O3 — CID 79007056

IUPAC(E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESCc1nnc(/C=C/C(=O)O)o1
InChIInChI=1S/C6H6N2O3/c1-4-7-8-5(11-4)2-3-6(9)10/h2-3H,1H3,(H,9,10)/b3-2+
InChIKeyVATRHMCOWYJEIE-NSCUHMNNSA-N
MW154.12 g/mol
LogP0.48
Rot. Bonds2

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

(E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (PubChem CID 79007056) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is (E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
PubChem CID79007056
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name(E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESCc1nnc(/C=C/C(=O)O)o1
InChIInChI=1S/C6H6N2O3/c1-4-7-8-5(11-4)2-3-6(9)10/h2-3H,1H3,(H,9,10)/b3-2+
InChIKeyVATRHMCOWYJEIE-NSCUHMNNSA-N
XLogP0.48
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.48
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-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (CID 79007056) is (E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is Cc1nnc(/C=C/C(=O)O)o1.
What is the InChIKey of (E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The InChIKey is VATRHMCOWYJEIE-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-4-7-8-5(11-4)2-3-6(9)10/h2-3H,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
(E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid has a molecular weight of 154.12 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 79007056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).