5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione

C12H7N5O5 — CID 136912325

IUPAC5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)c(=O)[nH]1
InChIInChI=1S/C12H7N5O5/c18-10-8(5-13-12(19)15-10)11-14-9(16-22-11)6-1-3-7(4-2-6)17(20)21/h1-5H,(H2,13,15,18,19)
InChIKeyOHKOZMFHNZHNEZ-UHFFFAOYSA-N
MW301.22 g/mol
LogP0.69
Rot. Bonds3

About 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione

5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione (PubChem CID 136912325) has the molecular formula C12H7N5O5 and a molecular weight of 301.22 g/mol. Its IUPAC name is 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione
PubChem CID136912325
Molecular FormulaC12H7N5O5
Molecular Weight301.22 g/mol
Exact Mass301.04
IUPAC Name5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)c(=O)[nH]1
InChIInChI=1S/C12H7N5O5/c18-10-8(5-13-12(19)15-10)11-14-9(16-22-11)6-1-3-7(4-2-6)17(20)21/h1-5H,(H2,13,15,18,19)
InChIKeyOHKOZMFHNZHNEZ-UHFFFAOYSA-N
XLogP0.69
TPSA147.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683189
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062
3-(4-chlorophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895316
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895320
2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride
CID 19330764
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104106
5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104110
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
5-(4-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 867097

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione (CID 136912325) is 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)c(=O)[nH]1.
What is the InChIKey of 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is OHKOZMFHNZHNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O5/c18-10-8(5-13-12(19)15-10)11-14-9(16-22-11)6-1-3-7(4-2-6)17(20)21/h1-5H,(H2,13,15,18,19).
What are the key properties of 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione?
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 301.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 136912325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).