5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one

C8H5N3O4 — CID 12777258

IUPAC5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C8H5N3O4/c12-8-10-9-7(15-8)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,10,12)
InChIKeyADUFTMJBLYUADS-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.94
Rot. Bonds2

About 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one

5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 12777258) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
PubChem CID12777258
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C8H5N3O4/c12-8-10-9-7(15-8)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,10,12)
InChIKeyADUFTMJBLYUADS-UHFFFAOYSA-N
XLogP0.94
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one (CID 12777258) is 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ADUFTMJBLYUADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-8-10-9-7(15-8)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,10,12).
What are the key properties of 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one?
5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 207.15 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 12777258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).