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

C18H15N3O5 — CID 7968214

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1C
InChIInChI=1S/C18H15N3O5/c1-11-4-3-5-15(12(11)2)18(22)25-10-16-19-20-17(26-16)13-6-8-14(9-7-13)21(23)24/h3-9H,10H2,1-2H3
InChIKeyRECGYLJZHUVUHQ-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.62
Rot. Bonds5

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate (PubChem CID 7968214) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
PubChem CID7968214
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1C
InChIInChI=1S/C18H15N3O5/c1-11-4-3-5-15(12(11)2)18(22)25-10-16-19-20-17(26-16)13-6-8-14(9-7-13)21(23)24/h3-9H,10H2,1-2H3
InChIKeyRECGYLJZHUVUHQ-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 8527861
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate
CID 30101463
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
CID 86887026
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-sulfamoylfuran-2-carboxylate
CID 55643982
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922257
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 55475604
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(ethylsulfamoyl)benzoate
CID 55475359

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate (CID 7968214) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1C.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate?
The InChIKey is RECGYLJZHUVUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11-4-3-5-15(12(11)2)18(22)25-10-16-19-20-17(26-16)13-6-8-14(9-7-13)21(23)24/h3-9H,10H2,1-2H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate has a molecular weight of 353.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate is sourced from PubChem (CID 7968214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).