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

C13H16N4O3 — CID 104685792

IUPAC4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(CCCN)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C13H16N4O3/c1-9(3-2-8-14)13-15-12(16-20-13)10-4-6-11(7-5-10)17(18)19/h4-7,9H,2-3,8,14H2,1H3
InChIKeyYISWFKZMIYHSNY-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.49
Rot. Bonds6

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

4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 104685792) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID104685792
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(CCCN)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C13H16N4O3/c1-9(3-2-8-14)13-15-12(16-20-13)10-4-6-11(7-5-10)17(18)19/h4-7,9H,2-3,8,14H2,1H3
InChIKeyYISWFKZMIYHSNY-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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

4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685787
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685798
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965415
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685803
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
4-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107502115
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328350
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523542

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 104685792) is 4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CC(CCCN)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is YISWFKZMIYHSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(3-2-8-14)13-15-12(16-20-13)10-4-6-11(7-5-10)17(18)19/h4-7,9H,2-3,8,14H2,1H3.
What are the key properties of 4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 276.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 104685792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).