2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol

C14H8IN3O4 — CID 1259930

IUPAC2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol
SMILESO=[N+]([O-])c1cc(I)cc(-c2nnc(-c3ccccc3O)o2)c1
InChIInChI=1S/C14H8IN3O4/c15-9-5-8(6-10(7-9)18(20)21)13-16-17-14(22-13)11-3-1-2-4-12(11)19/h1-7,19H
InChIKeyMTMCXQDBTYMLQT-UHFFFAOYSA-N
MW409.14 g/mol
LogP3.62
Rot. Bonds3

About 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol

2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol (PubChem CID 1259930) has the molecular formula C14H8IN3O4 and a molecular weight of 409.14 g/mol. Its IUPAC name is 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol
PubChem CID1259930
Molecular FormulaC14H8IN3O4
Molecular Weight409.14 g/mol
Exact Mass408.96
IUPAC Name2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol
SMILESO=[N+]([O-])c1cc(I)cc(-c2nnc(-c3ccccc3O)o2)c1
InChIInChI=1S/C14H8IN3O4/c15-9-5-8(6-10(7-9)18(20)21)13-16-17-14(22-13)11-3-1-2-4-12(11)19/h1-7,19H
InChIKeyMTMCXQDBTYMLQT-UHFFFAOYSA-N
XLogP3.62
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.14
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol
CID 137155312
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline
CID 102044178
beryllium;hydride;2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenol
CID 174487083
2-(2-fluorophenyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 781493
4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 137028436
2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol;zinc
CID 158215980
2-chloro-5-(3-chloro-5-nitrophenyl)-1,3,4-oxadiazole
CID 114770919
4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
CID 135499486
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-(3-bromo-5-nitrophenyl)-5-chloro-1,3,4-oxadiazole
CID 114770827

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol?
The IUPAC name of 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol (CID 1259930) is 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol.
What is the SMILES notation for 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol?
The canonical SMILES for 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol is O=[N+]([O-])c1cc(I)cc(-c2nnc(-c3ccccc3O)o2)c1.
What is the InChIKey of 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol?
The InChIKey is MTMCXQDBTYMLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8IN3O4/c15-9-5-8(6-10(7-9)18(20)21)13-16-17-14(22-13)11-3-1-2-4-12(11)19/h1-7,19H.
What are the key properties of 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol?
2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol has a molecular weight of 409.14 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol is sourced from PubChem (CID 1259930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).