[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate

C17H13N3O6 — CID 55737609

IUPAC[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1O
InChIInChI=1S/C17H13N3O6/c1-10-2-3-12(8-14(10)21)17(22)25-9-15-18-16(19-26-15)11-4-6-13(7-5-11)20(23)24/h2-8,21H,9H2,1H3
InChIKeyYJJZDQDHCOUDQX-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.02
Rot. Bonds5

About [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate

[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate (PubChem CID 55737609) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate
PubChem CID55737609
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1O
InChIInChI=1S/C17H13N3O6/c1-10-2-3-12(8-14(10)21)17(22)25-9-15-18-16(19-26-15)11-4-6-13(7-5-11)20(23)24/h2-8,21H,9H2,1H3
InChIKeyYJJZDQDHCOUDQX-UHFFFAOYSA-N
XLogP3.02
TPSA128.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 55737843
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate
CID 35185002
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate
CID 40767798
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55486745
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate
CID 17478413
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate?
The IUPAC name of [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate (CID 55737609) is [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1O.
What is the InChIKey of [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate?
The InChIKey is YJJZDQDHCOUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-10-2-3-12(8-14(10)21)17(22)25-9-15-18-16(19-26-15)11-4-6-13(7-5-11)20(23)24/h2-8,21H,9H2,1H3.
What are the key properties of [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate?
[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate has a molecular weight of 355.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 55737609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).