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

C11H9N3O3 — CID 81257467

IUPAC(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCc1cncc(-c2nnc(/C=C/C(=O)O)o2)c1
InChIInChI=1S/C11H9N3O3/c1-7-4-8(6-12-5-7)11-14-13-9(17-11)2-3-10(15)16/h2-6H,1H3,(H,15,16)/b3-2+
InChIKeyQCLDCMBGWXEEDO-NSCUHMNNSA-N
MW231.21 g/mol
LogP1.54
Rot. Bonds3

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

(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81257467) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81257467
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCc1cncc(-c2nnc(/C=C/C(=O)O)o2)c1
InChIInChI=1S/C11H9N3O3/c1-7-4-8(6-12-5-7)11-14-13-9(17-11)2-3-10(15)16/h2-6H,1H3,(H,15,16)/b3-2+
InChIKeyQCLDCMBGWXEEDO-NSCUHMNNSA-N
XLogP1.54
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]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

3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569
(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81475795
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252444
(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252723
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
2-iodo-5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazole
CID 114771871
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 81256989
(E)-3-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252348
(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81284351
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 116629097

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81257467) is (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is Cc1cncc(-c2nnc(/C=C/C(=O)O)o2)c1.
What is the InChIKey of (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is QCLDCMBGWXEEDO-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-7-4-8(6-12-5-7)11-14-13-9(17-11)2-3-10(15)16/h2-6H,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 231.21 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81257467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).