4-(4-nitrophenyl)oxadiazole

C8H5N3O3 — CID 18950797

IUPAC4-(4-nitrophenyl)oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2conn2)cc1
InChIInChI=1S/C8H5N3O3/c12-11(13)7-3-1-6(2-4-7)8-5-14-10-9-8/h1-5H
InChIKeyQRNKLTZOIQTHSO-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.64
Rot. Bonds2

About 4-(4-nitrophenyl)oxadiazole

4-(4-nitrophenyl)oxadiazole (PubChem CID 18950797) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 4-(4-nitrophenyl)oxadiazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)oxadiazole
PubChem CID18950797
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name4-(4-nitrophenyl)oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2conn2)cc1
InChIInChI=1S/C8H5N3O3/c12-11(13)7-3-1-6(2-4-7)8-5-14-10-9-8/h1-5H
InChIKeyQRNKLTZOIQTHSO-UHFFFAOYSA-N
XLogP1.64
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(4-nitrophenyl)-1,3-oxazole
CID 102974582
N,N-dimethyl-4-(oxadiazol-4-yl)aniline
CID 172692662
3-(4-nitrophenyl)oxazin-6-one
CID 759154
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
3-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10921934
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
N-[4-(4-nitrophenyl)pyrimidin-2-yl]methanimine
CID 142915694
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
5-methyl-3-(4-nitrophenyl)-1H-pyrazole;hydrochloride
CID 121230197
4-[2,6-bis(4-nitrophenyl)-4-pyridinyl]phenol
CID 141380710
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)oxadiazole?
The IUPAC name of 4-(4-nitrophenyl)oxadiazole (CID 18950797) is 4-(4-nitrophenyl)oxadiazole.
What is the SMILES notation for 4-(4-nitrophenyl)oxadiazole?
The canonical SMILES for 4-(4-nitrophenyl)oxadiazole is O=[N+]([O-])c1ccc(-c2conn2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)oxadiazole?
The InChIKey is QRNKLTZOIQTHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c12-11(13)7-3-1-6(2-4-7)8-5-14-10-9-8/h1-5H.
What are the key properties of 4-(4-nitrophenyl)oxadiazole?
4-(4-nitrophenyl)oxadiazole has a molecular weight of 191.15 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)oxadiazole is sourced from PubChem (CID 18950797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).