3-(3-nitrophenyl)-1,2,4-oxadiazole

C8H5N3O3 — CID 2774286

IUPAC3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2ncon2)c1
InChIInChI=1S/C8H5N3O3/c12-11(13)7-3-1-2-6(4-7)8-9-5-14-10-8/h1-5H
InChIKeyBXMPGUQFWQUYRY-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.64
Rot. Bonds2

About 3-(3-nitrophenyl)-1,2,4-oxadiazole

3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 2774286) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID2774286
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2ncon2)c1
InChIInChI=1S/C8H5N3O3/c12-11(13)7-3-1-2-6(4-7)8-9-5-14-10-8/h1-5H
InChIKeyBXMPGUQFWQUYRY-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

1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
CID 50998940
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
CID 62757546
3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid
CID 68526616
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 2774286) is 3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2ncon2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is BXMPGUQFWQUYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c12-11(13)7-3-1-2-6(4-7)8-9-5-14-10-8/h1-5H.
What are the key properties of 3-(3-nitrophenyl)-1,2,4-oxadiazole?
3-(3-nitrophenyl)-1,2,4-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 3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2774286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).