4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C12H9IN4O — CID 136984308

IUPAC4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(I)cc1-c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C12H9IN4O/c13-7-3-4-9(14)8(6-7)12-16-11(17-18-12)10-2-1-5-15-10/h1-6,15H,14H2
InChIKeyABVAZWDIWFLBNQ-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.92
Rot. Bonds2

About 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline

4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 136984308) has the molecular formula C12H9IN4O and a molecular weight of 352.14 g/mol. Its IUPAC name is 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID136984308
Molecular FormulaC12H9IN4O
Molecular Weight352.14 g/mol
Exact Mass351.98
IUPAC Name4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(I)cc1-c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C12H9IN4O/c13-7-3-4-9(14)8(6-7)12-16-11(17-18-12)10-2-1-5-15-10/h1-6,15H,14H2
InChIKeyABVAZWDIWFLBNQ-UHFFFAOYSA-N
XLogP2.92
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-3-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 136990328
5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984514
4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888853
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 136984510
4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63111122
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 63889986
5-bromo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001716
5-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001702
3-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 136984377
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 115565473
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136847715
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 136984590

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 136984308) is 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(I)cc1-c1nc(-c2ccc[nH]2)no1.
What is the InChIKey of 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ABVAZWDIWFLBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN4O/c13-7-3-4-9(14)8(6-7)12-16-11(17-18-12)10-2-1-5-15-10/h1-6,15H,14H2.
What are the key properties of 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 352.14 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 136984308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).