(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate

C12H11N3O5 — CID 18169528

IUPAC(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate
SMILESCCc1nnc(COC(=O)c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H11N3O5/c1-2-10-13-14-11(20-10)7-19-12(16)8-5-3-4-6-9(8)15(17)18/h3-6H,2,7H2,1H3
InChIKeyKEROMBLOAKQBIG-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.90
Rot. Bonds5

About (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate (PubChem CID 18169528) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate.

Molecular Properties

Compound Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate
PubChem CID18169528
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate
SMILESCCc1nnc(COC(=O)c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H11N3O5/c1-2-10-13-14-11(20-10)7-19-12(16)8-5-3-4-6-9(8)15(17)18/h3-6H,2,7H2,1H3
InChIKeyKEROMBLOAKQBIG-UHFFFAOYSA-N
XLogP1.90
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.90
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-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate
CID 18165757
(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate
CID 9454725
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxynaphthalene-1-carboxylate
CID 18139489
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 7791935
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate
CID 18194948
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 31523829
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968214

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate?
The IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate (CID 18169528) is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate.
What is the SMILES notation for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate?
The canonical SMILES for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate is CCc1nnc(COC(=O)c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate?
The InChIKey is KEROMBLOAKQBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-2-10-13-14-11(20-10)7-19-12(16)8-5-3-4-6-9(8)15(17)18/h3-6H,2,7H2,1H3.
What are the key properties of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate?
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate has a molecular weight of 277.24 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate is sourced from PubChem (CID 18169528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).