3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole

C16H13N3O4 — CID 875047

IUPAC3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H13N3O4/c1-22-14-8-2-11(3-9-14)10-15-17-16(23-18-15)12-4-6-13(7-5-12)19(20)21/h2-9H,10H2,1H3
InChIKeyAMJOVZNMGKLEIJ-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.24
Rot. Bonds5

About 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole

3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 875047) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID875047
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H13N3O4/c1-22-14-8-2-11(3-9-14)10-15-17-16(23-18-15)12-4-6-13(7-5-12)19(20)21/h2-9H,10H2,1H3
InChIKeyAMJOVZNMGKLEIJ-UHFFFAOYSA-N
XLogP3.24
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.24
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 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-methoxyphenyl)-N-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 3236979
3-(2-Methoxy-6-(4-methoxyphenyl)pyridin-3-yl)-5-phenyl-1,2,4-oxadiazole
CID 664083
3-(4-Methoxyphenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 877438
2-(4-methoxyphenyl)-N-{4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}acetamide
CID 2201684
5-(3,4-Dimethoxyphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 749228
3-(4-Methoxybenzyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 817371
3-(4-Methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 888680
5-(2-Fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 925735
5-(4-Methoxybenzyl)-3-phenyl-1,2,4-oxadiazole
CID 957143
4-[4-[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzamide
CID 1864443
4-(5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl)-N,N-dimethylaniline
CID 15665937
N-[(2-methoxyphenyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitroaniline
CID 16016273

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole (CID 875047) is 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole is COc1ccc(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is AMJOVZNMGKLEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-22-14-8-2-11(3-9-14)10-15-17-16(23-18-15)12-4-6-13(7-5-12)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 311.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 875047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).