ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate

C11H9N3O5 — CID 112619292

IUPACethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C11H9N3O5/c1-2-18-11(15)10-13-12-9(19-10)7-5-3-4-6-8(7)14(16)17/h3-6H,2H2,1H3
InChIKeyLOLNDXHWJVJZGA-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.82
Rot. Bonds4

About ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619292) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619292
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Nameethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C11H9N3O5/c1-2-18-11(15)10-13-12-9(19-10)7-5-3-4-6-8(7)14(16)17/h3-6H,2H2,1H3
InChIKeyLOLNDXHWJVJZGA-UHFFFAOYSA-N
XLogP1.82
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.82
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

ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethyl 2-[[2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3968403
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
ethyl 5-quinolin-4-yl-1,3,4-oxadiazole-2-carboxylate
CID 115960787
ethyl 5-(2-methylquinolin-4-yl)-1,3,4-oxadiazole-2-carboxylate
CID 115586995
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960745
ethyl 2-methyl-3-nitrobenzoate
CID 2985503

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619292) is ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is LOLNDXHWJVJZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c1-2-18-11(15)10-13-12-9(19-10)7-5-3-4-6-8(7)14(16)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 263.21 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).