1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate

C18H15N3O5 — CID 18169520

IUPAC1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
SMILESCc1cccc(-c2nnc(C(C)OC(=O)c3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C18H15N3O5/c1-11-6-5-7-13(10-11)17-20-19-16(26-17)12(2)25-18(22)14-8-3-4-9-15(14)21(23)24/h3-10,12H,1-2H3
InChIKeyDRTATZAWVPDJPU-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.87
Rot. Bonds5

About 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate

1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate (PubChem CID 18169520) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate.

Molecular Properties

Compound Name1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
PubChem CID18169520
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
SMILESCc1cccc(-c2nnc(C(C)OC(=O)c3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C18H15N3O5/c1-11-6-5-7-13(10-11)17-20-19-16(26-17)12(2)25-18(22)14-8-3-4-9-15(14)21(23)24/h3-10,12H,1-2H3
InChIKeyDRTATZAWVPDJPU-UHFFFAOYSA-N
XLogP3.87
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.87
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

1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate
CID 18199257
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-methyl-3-nitrobenzoate
CID 7629844
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
CID 9417290
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 18092376
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 7604536

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate?
The IUPAC name of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate (CID 18169520) is 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate.
What is the SMILES notation for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate?
The canonical SMILES for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate is Cc1cccc(-c2nnc(C(C)OC(=O)c3ccccc3[N+](=O)[O-])o2)c1.
What is the InChIKey of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate?
The InChIKey is DRTATZAWVPDJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11-6-5-7-13(10-11)17-20-19-16(26-17)12(2)25-18(22)14-8-3-4-9-15(14)21(23)24/h3-10,12H,1-2H3.
What are the key properties of 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate?
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate has a molecular weight of 353.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate is sourced from PubChem (CID 18169520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).