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

C13H16N4O3 — CID 43525389

IUPAC5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C13H16N4O3/c14-8-3-1-2-7-12-15-13(16-20-12)10-5-4-6-11(9-10)17(18)19/h4-6,9H,1-3,7-8,14H2
InChIKeyRKMGBVQHXJINTK-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.32
Rot. Bonds7

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

5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 43525389) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID43525389
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C13H16N4O3/c14-8-3-1-2-7-12-15-13(16-20-12)10-5-4-6-11(9-10)17(18)19/h4-6,9H,1-3,7-8,14H2
InChIKeyRKMGBVQHXJINTK-UHFFFAOYSA-N
XLogP2.32
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43152107
5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569318
5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 62717251
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290151
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
CID 20819290
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
6-amino-N-[1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]hexanamide
CID 42792330

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 43525389) is 5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is NCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is RKMGBVQHXJINTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-8-3-1-2-7-12-15-13(16-20-12)10-5-4-6-11(9-10)17(18)19/h4-6,9H,1-3,7-8,14H2.
What are the key properties of 5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 276.30 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 43525389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).