[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate

C17H12ClN3O5 — CID 9417957

IUPAC[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN3O5/c1-10-7-12(5-6-14(10)21(23)24)17(22)25-9-15-19-16(20-26-15)11-3-2-4-13(18)8-11/h2-8H,9H2,1H3
InChIKeyJVTRRXVLJOYELS-UHFFFAOYSA-N
MW373.75 g/mol
LogP3.96
Rot. Bonds5

About [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate (PubChem CID 9417957) has the molecular formula C17H12ClN3O5 and a molecular weight of 373.75 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
PubChem CID9417957
Molecular FormulaC17H12ClN3O5
Molecular Weight373.75 g/mol
Exact Mass373.05
IUPAC Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN3O5/c1-10-7-12(5-6-14(10)21(23)24)17(22)25-9-15-19-16(20-26-15)11-3-2-4-13(18)8-11/h2-8H,9H2,1H3
InChIKeyJVTRRXVLJOYELS-UHFFFAOYSA-N
XLogP3.96
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 53.96
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

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 8603987
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
CID 8913504
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
CID 31047836
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 18271851
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-pyrazol-1-ylbenzoate
CID 8601611
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate
CID 36911130
[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate
CID 55737609

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate (CID 9417957) is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate?
The InChIKey is JVTRRXVLJOYELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O5/c1-10-7-12(5-6-14(10)21(23)24)17(22)25-9-15-19-16(20-26-15)11-3-2-4-13(18)8-11/h2-8H,9H2,1H3.
What are the key properties of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate?
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate has a molecular weight of 373.75 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 9417957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).