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

C11H11N3O4 — CID 56850309

IUPAC3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one
SMILESCCCn1c(-c2ccc([N+](=O)[O-])cc2)noc1=O
InChIInChI=1S/C11H11N3O4/c1-2-7-13-10(12-18-11(13)15)8-3-5-9(6-4-8)14(16)17/h3-6H,2,7H2,1H3
InChIKeyMUNXRAYNBPIDAI-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.82
Rot. Bonds4

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

3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one (PubChem CID 56850309) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one
PubChem CID56850309
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one
SMILESCCCn1c(-c2ccc([N+](=O)[O-])cc2)noc1=O
InChIInChI=1S/C11H11N3O4/c1-2-7-13-10(12-18-11(13)15)8-3-5-9(6-4-8)14(16)17/h3-6H,2,7H2,1H3
InChIKeyMUNXRAYNBPIDAI-UHFFFAOYSA-N
XLogP1.82
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-iodophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
CID 177254344
3-(4-bromophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
CID 177254345
3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110580664
5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671989
3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one
CID 130719256
3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 62594488
2-(4-nitrophenyl)-4-propylimidazo[1,2-a]benzimidazole
CID 780051
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
4-acetyl-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82446951
4-amino-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82467572
4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine
CID 86065633
3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
CID 71530455

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one (CID 56850309) is 3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one is CCCn1c(-c2ccc([N+](=O)[O-])cc2)noc1=O.
What is the InChIKey of 3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one?
The InChIKey is MUNXRAYNBPIDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-2-7-13-10(12-18-11(13)15)8-3-5-9(6-4-8)14(16)17/h3-6H,2,7H2,1H3.
What are the key properties of 3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one?
3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one has a molecular weight of 249.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 56850309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).