5-benzyl-1,3,4-oxadiazole-2-carboxylic acid

C10H8N2O3 — CID 58081236

IUPAC5-benzyl-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C10H8N2O3/c13-10(14)9-12-11-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKeyBEQQNTOPOKMNLY-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.36
Rot. Bonds3

About 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid

5-benzyl-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 58081236) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID58081236
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name5-benzyl-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C10H8N2O3/c13-10(14)9-12-11-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKeyBEQQNTOPOKMNLY-UHFFFAOYSA-N
XLogP1.36
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid (CID 58081236) is 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid is O=C(O)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is BEQQNTOPOKMNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c13-10(14)9-12-11-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14).
What are the key properties of 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid?
5-benzyl-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 204.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 58081236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).