2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

C18H16N4O3 — CID 31337841

IUPAC2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1
InChIInChI=1S/C18H16N4O3/c23-22(24)15-9-7-14(8-10-15)18-20-19-17(25-18)12-21-11-3-5-13-4-1-2-6-16(13)21/h1-2,4,6-10H,3,5,11-12H2
InChIKeyPEWLOZGOLBJHAK-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.60
Rot. Bonds4

About 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 31337841) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID31337841
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1
InChIInChI=1S/C18H16N4O3/c23-22(24)15-9-7-14(8-10-15)18-20-19-17(25-18)12-21-11-3-5-13-4-1-2-6-16(13)21/h1-2,4,6-10H,3,5,11-12H2
InChIKeyPEWLOZGOLBJHAK-UHFFFAOYSA-N
XLogP3.60
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.60
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'}

Analyze 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 31337841) is 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is PEWLOZGOLBJHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-22(24)15-9-7-14(8-10-15)18-20-19-17(25-18)12-21-11-3-5-13-4-1-2-6-16(13)21/h1-2,4,6-10H,3,5,11-12H2.
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 336.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 31337841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).