2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole

C15H11N3O3 — CID 785031

IUPAC2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C15H11N3O3/c1-10-5-7-11(8-6-10)14-16-17-15(21-14)12-3-2-4-13(9-12)18(19)20/h2-9H,1H3
InChIKeySAUREENQVGKDSB-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.62
Rot. Bonds3

About 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole

2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 785031) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
PubChem CID785031
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C15H11N3O3/c1-10-5-7-11(8-6-10)14-16-17-15(21-14)12-3-2-4-13(9-12)18(19)20/h2-9H,1H3
InChIKeySAUREENQVGKDSB-UHFFFAOYSA-N
XLogP3.62
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.62
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

2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55537251
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 9344110
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole (CID 785031) is 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is SAUREENQVGKDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-10-5-7-11(8-6-10)14-16-17-15(21-14)12-3-2-4-13(9-12)18(19)20/h2-9H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 281.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 785031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).