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

C18H17N3O3 — CID 145045117

IUPAC5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(Cc3cc(C)c([N+](=O)[O-])cc3C)n2)cc1
InChIInChI=1S/C18H17N3O3/c1-11-4-6-14(7-5-11)18-19-17(24-20-18)10-15-8-13(3)16(21(22)23)9-12(15)2/h4-9H,10H2,1-3H3
InChIKeyMLEFCPIRLTWANG-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.16
Rot. Bonds4

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

5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 145045117) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID145045117
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(Cc3cc(C)c([N+](=O)[O-])cc3C)n2)cc1
InChIInChI=1S/C18H17N3O3/c1-11-4-6-14(7-5-11)18-19-17(24-20-18)10-15-8-13(3)16(21(22)23)9-12(15)2/h4-9H,10H2,1-3H3
InChIKeyMLEFCPIRLTWANG-UHFFFAOYSA-N
XLogP4.16
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
4-methyl-3-nitro-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90562912
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
3,4-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322874
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 55501872
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 36662990
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354726
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 145045117) is 5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(Cc3cc(C)c([N+](=O)[O-])cc3C)n2)cc1.
What is the InChIKey of 5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is MLEFCPIRLTWANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-4-6-14(7-5-11)18-19-17(24-20-18)10-15-8-13(3)16(21(22)23)9-12(15)2/h4-9H,10H2,1-3H3.
What are the key properties of 5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 323.35 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 145045117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).