4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

C14H10IN3O3 — CID 136888853

IUPAC4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESNc1ccc(I)cc1-c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C14H10IN3O3/c15-8-2-3-10(16)9(6-8)14-17-13(18-21-14)7-1-4-11(19)12(20)5-7/h1-6,19-20H,16H2
InChIKeyPGEDHQRJHUYHNO-UHFFFAOYSA-N
MW395.16 g/mol
LogP3.00
Rot. Bonds2

About 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136888853) has the molecular formula C14H10IN3O3 and a molecular weight of 395.16 g/mol. Its IUPAC name is 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136888853
Molecular FormulaC14H10IN3O3
Molecular Weight395.16 g/mol
Exact Mass394.98
IUPAC Name4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESNc1ccc(I)cc1-c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C14H10IN3O3/c15-8-2-3-10(16)9(6-8)14-17-13(18-21-14)7-1-4-11(19)12(20)5-7/h1-6,19-20H,16H2
InChIKeyPGEDHQRJHUYHNO-UHFFFAOYSA-N
XLogP3.00
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 115565473
4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984308
4-iodo-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885977
4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63111122
4-fluoro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43514752
4-[5-(4-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810165
4-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888916
2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886052
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904405
2-amino-6-[3-(3-fluoro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136810050
4-iodo-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 136885967
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 63889986

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136888853) is 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is Nc1ccc(I)cc1-c1nc(-c2ccc(O)c(O)c2)no1.
What is the InChIKey of 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is PGEDHQRJHUYHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O3/c15-8-2-3-10(16)9(6-8)14-17-13(18-21-14)7-1-4-11(19)12(20)5-7/h1-6,19-20H,16H2.
What are the key properties of 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 395.16 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136888853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).