4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

C16H14IN3O — CID 46227020

IUPAC4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C16H14IN3O/c1-20(2)14-9-5-12(6-10-14)16-19-18-15(21-16)11-3-7-13(17)8-4-11/h3-10H,1-2H3
InChIKeyDQBPGZXXICPELN-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.07
Rot. Bonds3

About 4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (PubChem CID 46227020) has the molecular formula C16H14IN3O and a molecular weight of 391.21 g/mol. Its IUPAC name is 4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
PubChem CID46227020
Molecular FormulaC16H14IN3O
Molecular Weight391.21 g/mol
Exact Mass391.02
IUPAC Name4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1
InChIInChI=1S/C16H14IN3O/c1-20(2)14-9-5-12(6-10-14)16-19-18-15(21-16)11-3-7-13(17)8-4-11/h3-10H,1-2H3
InChIKeyDQBPGZXXICPELN-UHFFFAOYSA-N
XLogP4.07
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
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-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (CID 46227020) is 4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1.
What is the InChIKey of 4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is DQBPGZXXICPELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O/c1-20(2)14-9-5-12(6-10-14)16-19-18-15(21-16)11-3-7-13(17)8-4-11/h3-10H,1-2H3.
What are the key properties of 4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 391.21 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 46227020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).