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

C15H11N3O3 — CID 13004923

IUPAC2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Cc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C15H11N3O3/c19-18(20)13-8-6-11(7-9-13)10-14-16-17-15(21-14)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyTTWRKUKXYLERGC-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.24
Rot. Bonds4

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

2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 13004923) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID13004923
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Cc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C15H11N3O3/c19-18(20)13-8-6-11(7-9-13)10-14-16-17-15(21-14)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyTTWRKUKXYLERGC-UHFFFAOYSA-N
XLogP3.24
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.24
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-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 556141
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 2397376
2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7654870
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 133485097
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965180
2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8786936

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (CID 13004923) is 2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(Cc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is TTWRKUKXYLERGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-18(20)13-8-6-11(7-9-13)10-14-16-17-15(21-14)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 281.27 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 13004923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).