4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H11IN2O3 — CID 47002543

IUPAC4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2ccccc2I)o1
InChIInChI=1S/C12H11IN2O3/c13-9-5-2-1-4-8(9)12-15-14-10(18-12)6-3-7-11(16)17/h1-2,4-5H,3,6-7H2,(H,16,17)
InChIKeyNQIJYLVZUJNRCI-UHFFFAOYSA-N
MW358.14 g/mol
LogP2.75
Rot. Bonds5

About 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 47002543) has the molecular formula C12H11IN2O3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID47002543
Molecular FormulaC12H11IN2O3
Molecular Weight358.14 g/mol
Exact Mass357.98
IUPAC Name4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2ccccc2I)o1
InChIInChI=1S/C12H11IN2O3/c13-9-5-2-1-4-8(9)12-15-14-10(18-12)6-3-7-11(16)17/h1-2,4-5H,3,6-7H2,(H,16,17)
InChIKeyNQIJYLVZUJNRCI-UHFFFAOYSA-N
XLogP2.75
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 47002543) is 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(-c2ccccc2I)o1.
What is the InChIKey of 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is NQIJYLVZUJNRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O3/c13-9-5-2-1-4-8(9)12-15-14-10(18-12)6-3-7-11(16)17/h1-2,4-5H,3,6-7H2,(H,16,17).
What are the key properties of 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 358.14 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 47002543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).