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

C12H11N3O4 — CID 63344757

IUPAC3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H11N3O4/c1-7(8(2)16)12-13-11(14-19-12)9-4-3-5-10(6-9)15(17)18/h3-7H,1-2H3
InChIKeyNPZLKZGCAXJUIW-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.34
Rot. Bonds4

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

3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344757) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344757
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H11N3O4/c1-7(8(2)16)12-13-11(14-19-12)9-4-3-5-10(6-9)15(17)18/h3-7H,1-2H3
InChIKeyNPZLKZGCAXJUIW-UHFFFAOYSA-N
XLogP2.34
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.34
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-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348649
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83286859
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
CID 174465650
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62595787
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
CID 91634962

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344757) is 3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is NPZLKZGCAXJUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7(8(2)16)12-13-11(14-19-12)9-4-3-5-10(6-9)15(17)18/h3-7H,1-2H3.
What are the key properties of 3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 261.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).