4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C12H11N3O4 — CID 63344930

IUPAC4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C12H11N3O4/c1-8(16)6-7-11-13-12(14-19-11)9-4-2-3-5-10(9)15(17)18/h2-5H,6-7H2,1H3
InChIKeyQQLMHZBRWWRVLT-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.17
Rot. Bonds5

About 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one

4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344930) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344930
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C12H11N3O4/c1-8(16)6-7-11-13-12(14-19-11)9-4-2-3-5-10(9)15(17)18/h2-5H,6-7H2,1H3
InChIKeyQQLMHZBRWWRVLT-UHFFFAOYSA-N
XLogP2.17
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.17
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

2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62048144
5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847240
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55201236
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
2-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436119
3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351213
4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344972
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide
CID 2979926
2,2,2-trifluoro-N-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79262457
N'-(2-nitrophenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanehydrazide
CID 39969408
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole
CID 102655424
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344483

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344930) is 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is QQLMHZBRWWRVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-8(16)6-7-11-13-12(14-19-11)9-4-2-3-5-10(9)15(17)18/h2-5H,6-7H2,1H3.
What are the key properties of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 261.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).