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

C14H13N3O4 — CID 63344671

IUPAC2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCCCC1c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C14H13N3O4/c18-12-7-2-1-6-11(12)14-15-13(16-21-14)9-4-3-5-10(8-9)17(19)20/h3-5,8,11H,1-2,6-7H2
InChIKeyHDIRYNSRHUPKMB-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.87
Rot. Bonds3

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

2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 63344671) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID63344671
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCCCC1c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C14H13N3O4/c18-12-7-2-1-6-11(12)14-15-13(16-21-14)9-4-3-5-10(8-9)17(19)20/h3-5,8,11H,1-2,6-7H2
InChIKeyHDIRYNSRHUPKMB-UHFFFAOYSA-N
XLogP2.87
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.87
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-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63346364
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191770
3-(3-nitrophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 99964177
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 106849924
2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344321
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
(3-nitrophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7415815
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 63344671) is 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is O=C1CCCCC1c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is HDIRYNSRHUPKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-12-7-2-1-6-11(12)14-15-13(16-21-14)9-4-3-5-10(8-9)17(19)20/h3-5,8,11H,1-2,6-7H2.
What are the key properties of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 287.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 63344671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).