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

C12H10N2O3 — CID 162787615

IUPAC3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nnc(C=CC(=O)O)o2)cc1
InChIInChI=1S/C12H10N2O3/c1-8-2-4-9(5-3-8)12-14-13-10(17-12)6-7-11(15)16/h2-7H,1H3,(H,15,16)
InChIKeyIPJRKLACRJSNIY-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.14
Rot. Bonds3

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

3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 162787615) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID162787615
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nnc(C=CC(=O)O)o2)cc1
InChIInChI=1S/C12H10N2O3/c1-8-2-4-9(5-3-8)12-14-13-10(17-12)6-7-11(15)16/h2-7H,1H3,(H,15,16)
InChIKeyIPJRKLACRJSNIY-UHFFFAOYSA-N
XLogP2.14
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-(4-methylphenyl)-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

(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569
(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252723
(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81475795
(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257467
(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
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 81256989
(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81284351
2-(4-methylphenyl)-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 3170416
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252444
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
(E)-3-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252348

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 162787615) is 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is Cc1ccc(-c2nnc(C=CC(=O)O)o2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is IPJRKLACRJSNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-8-2-4-9(5-3-8)12-14-13-10(17-12)6-7-11(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 230.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 162787615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).