2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole

C16H14N4O4 — CID 40517885

IUPAC2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(O[C@H](C)c2nnc(-c3ccccc3)o2)c([N+](=O)[O-])n1
InChIInChI=1S/C16H14N4O4/c1-10-8-9-13(14(17-10)20(21)22)23-11(2)15-18-19-16(24-15)12-6-4-3-5-7-12/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyVZATUDDCALKJKK-LLVKDONJSA-N
MW326.31 g/mol
LogP3.49
Rot. Bonds5

About 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole

2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 40517885) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID40517885
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(O[C@H](C)c2nnc(-c3ccccc3)o2)c([N+](=O)[O-])n1
InChIInChI=1S/C16H14N4O4/c1-10-8-9-13(14(17-10)20(21)22)23-11(2)15-18-19-16(24-15)12-6-4-3-5-7-12/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyVZATUDDCALKJKK-LLVKDONJSA-N
XLogP3.49
TPSA104.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7533782
2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole
CID 9415745
2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 8642986
2-(1-methoxyethyl)-5-phenyl-1,3,4-oxadiazole
CID 118528215
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-methyl-3-nitrobenzoate
CID 7629844
1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 7604536
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
2-[1-(4-chloro-3-methylphenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 15090951
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
(2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 40520630

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole (CID 40517885) is 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole is Cc1ccc(O[C@H](C)c2nnc(-c3ccccc3)o2)c([N+](=O)[O-])n1.
What is the InChIKey of 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is VZATUDDCALKJKK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-10-8-9-13(14(17-10)20(21)22)23-11(2)15-18-19-16(24-15)12-6-4-3-5-7-12/h3-9,11H,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole?
2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 326.31 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 40517885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).