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

C11H8ClN3O5 — CID 115960762

IUPACethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H8ClN3O5/c1-2-19-11(16)10-14-13-9(20-10)7-4-3-6(12)5-8(7)15(17)18/h3-5H,2H2,1H3
InChIKeyRHGQBAGUMPMGKH-UHFFFAOYSA-N
MW297.65 g/mol
LogP2.47
Rot. Bonds4

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

ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 115960762) has the molecular formula C11H8ClN3O5 and a molecular weight of 297.65 g/mol. Its IUPAC name is ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID115960762
Molecular FormulaC11H8ClN3O5
Molecular Weight297.65 g/mol
Exact Mass297.02
IUPAC Nameethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H8ClN3O5/c1-2-19-11(16)10-14-13-9(20-10)7-4-3-6(12)5-8(7)15(17)18/h3-5H,2H2,1H3
InChIKeyRHGQBAGUMPMGKH-UHFFFAOYSA-N
XLogP2.47
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 52.47
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-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 43148001
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044064
1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62859116
ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619275
ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960745
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 5-(2-methoxy-5-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619183
5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
CID 17015024

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (CID 115960762) is ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is RHGQBAGUMPMGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O5/c1-2-19-11(16)10-14-13-9(20-10)7-4-3-6(12)5-8(7)15(17)18/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 297.65 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 115960762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).