5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole

C20H16N4O3 — CID 166331263

IUPAC5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc2ccc(-c3nc(CCCc4ccccc4)no3)nc12
InChIInChI=1S/C20H16N4O3/c25-24(26)17-10-5-9-15-12-13-16(21-19(15)17)20-22-18(23-27-20)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,12-13H,4,8,11H2
InChIKeyDMJPUPSQZPLNSR-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.37
Rot. Bonds6

About 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole

5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole (PubChem CID 166331263) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole
PubChem CID166331263
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc2ccc(-c3nc(CCCc4ccccc4)no3)nc12
InChIInChI=1S/C20H16N4O3/c25-24(26)17-10-5-9-15-12-13-16(21-19(15)17)20-22-18(23-27-20)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,12-13H,4,8,11H2
InChIKeyDMJPUPSQZPLNSR-UHFFFAOYSA-N
XLogP4.37
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.37
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

1,2-dinitro-3-(3-phenylpropyl)benzene
CID 174655741
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324782
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022
2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 86913149
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813443
5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(2H-tetrazol-5-ylmethyl)pyridin-2-amine
CID 70706972
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole
CID 113386599
3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19959291
3-ethyl-8-nitroquinoline
CID 119082070

Frequently Asked Questions

What is the IUPAC name of 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole (CID 166331263) is 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc2ccc(-c3nc(CCCc4ccccc4)no3)nc12.
What is the InChIKey of 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole?
The InChIKey is DMJPUPSQZPLNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-24(26)17-10-5-9-15-12-13-16(21-19(15)17)20-22-18(23-27-20)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,12-13H,4,8,11H2.
What are the key properties of 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole?
5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole has a molecular weight of 360.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-nitroquinolin-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 166331263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).