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

C13H16N4O3 — CID 82847240

IUPAC5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCC(N)CCCc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H16N4O3/c1-9(14)5-4-8-12-15-13(16-20-12)10-6-2-3-7-11(10)17(18)19/h2-3,6-7,9H,4-5,8,14H2,1H3
InChIKeyRVGPDKKDAFFXIJ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.31
Rot. Bonds6

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

5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 82847240) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID82847240
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCC(N)CCCc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H16N4O3/c1-9(14)5-4-8-12-15-13(16-20-12)10-6-2-3-7-11(10)17(18)19/h2-3,6-7,9H,4-5,8,14H2,1H3
InChIKeyRVGPDKKDAFFXIJ-UHFFFAOYSA-N
XLogP2.31
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351213
2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62048144
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904122
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106524304
2-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436119
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
5-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103442844
2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 63561059
2-methoxy-2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109204
5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847241

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 82847240) is 5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CC(N)CCCc1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is RVGPDKKDAFFXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(14)5-4-8-12-15-13(16-20-12)10-6-2-3-7-11(10)17(18)19/h2-3,6-7,9H,4-5,8,14H2,1H3.
What are the key properties of 5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 82847240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).