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

C12H12N2O3 — CID 82390426

IUPAC3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid
SMILESCc1cccc(-c2nonc2CCC(=O)O)c1
InChIInChI=1S/C12H12N2O3/c1-8-3-2-4-9(7-8)12-10(13-17-14-12)5-6-11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyOIQDNSZFBKVUBD-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.06
Rot. Bonds4

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

3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid (PubChem CID 82390426) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid
PubChem CID82390426
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid
SMILESCc1cccc(-c2nonc2CCC(=O)O)c1
InChIInChI=1S/C12H12N2O3/c1-8-3-2-4-9(7-8)12-10(13-17-14-12)5-6-11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyOIQDNSZFBKVUBD-UHFFFAOYSA-N
XLogP2.06
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-methyl-4-(3-methylphenyl)-1H-pyrazol-3-yl]propanoic acid
CID 82478389
3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid
CID 84605389
3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride
CID 174815363
3-[4-(methoxymethyl)-2-(3-methylphenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82440255
3-[2-(3-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid
CID 82433961
3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
CID 82198090
3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152
3-[3-(2-hydroxy-5-methylphenyl)phenyl]propanoic acid
CID 68870156
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43169532
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane
CID 162130396
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 43466307

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid (CID 82390426) is 3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid is Cc1cccc(-c2nonc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid?
The InChIKey is OIQDNSZFBKVUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-3-2-4-9(7-8)12-10(13-17-14-12)5-6-11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid?
3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid is sourced from PubChem (CID 82390426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).