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

C14H15N3O4 — CID 63344972

IUPAC4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(-c2ccccc2[N+](=O)[O-])no1)C(C)C
InChIInChI=1S/C14H15N3O4/c1-8(2)12(9(3)18)14-15-13(16-21-14)10-6-4-5-7-11(10)17(19)20/h4-8,12H,1-3H3
InChIKeyLAIISJMHWMBRLX-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.97
Rot. Bonds5

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

4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63344972) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63344972
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(-c2ccccc2[N+](=O)[O-])no1)C(C)C
InChIInChI=1S/C14H15N3O4/c1-8(2)12(9(3)18)14-15-13(16-21-14)10-6-4-5-7-11(10)17(19)20/h4-8,12H,1-3H3
InChIKeyLAIISJMHWMBRLX-UHFFFAOYSA-N
XLogP2.97
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63344972) is 4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CC(=O)C(c1nc(-c2ccccc2[N+](=O)[O-])no1)C(C)C.
What is the InChIKey of 4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is LAIISJMHWMBRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-8(2)12(9(3)18)14-15-13(16-21-14)10-6-4-5-7-11(10)17(19)20/h4-8,12H,1-3H3.
What are the key properties of 4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 289.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 63344972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).