3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

C13H12N2O5 — CID 28806185

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc3c(c2)OCCO3)no1
InChIInChI=1S/C13H12N2O5/c16-12(17)4-3-11-14-13(15-20-11)8-1-2-9-10(7-8)19-6-5-18-9/h1-2,7H,3-6H2,(H,16,17)
InChIKeyIMQAKVNIFCITFS-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.52
Rot. Bonds4

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 28806185) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID28806185
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc3c(c2)OCCO3)no1
InChIInChI=1S/C13H12N2O5/c16-12(17)4-3-11-14-13(15-20-11)8-1-2-9-10(7-8)19-6-5-18-9/h1-2,7H,3-6H2,(H,16,17)
InChIKeyIMQAKVNIFCITFS-UHFFFAOYSA-N
XLogP1.52
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762518
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 98018882
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3239217
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659381
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 39705764
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 3273122
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756022
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 60546331
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 110632254

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 28806185) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2ccc3c(c2)OCCO3)no1.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is IMQAKVNIFCITFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-12(17)4-3-11-14-13(15-20-11)8-1-2-9-10(7-8)19-6-5-18-9/h1-2,7H,3-6H2,(H,16,17).
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 28806185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).