3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole

C13H13N3O5 — CID 100688724

IUPAC3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1noc([C@@H]2CCCO2)n1
InChIInChI=1S/C13H13N3O5/c1-19-10-5-4-8(16(17)18)7-9(10)12-14-13(21-15-12)11-3-2-6-20-11/h4-5,7,11H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyXHNXREUJRGYIRK-NSHDSACASA-N
MW291.26 g/mol
LogP2.50
Rot. Bonds4

About 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole

3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole (PubChem CID 100688724) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole
PubChem CID100688724
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1noc([C@@H]2CCCO2)n1
InChIInChI=1S/C13H13N3O5/c1-19-10-5-4-8(16(17)18)7-9(10)12-14-13(21-15-12)11-3-2-6-20-11/h4-5,7,11H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyXHNXREUJRGYIRK-NSHDSACASA-N
XLogP2.50
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.50
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-(5-bromo-2-methoxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole
CID 4888857
3-(3-nitrophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 99964177
5-cyclobutyl-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 165475619
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxybenzenesulfonamide
CID 50747537
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 53044941
methyl 4-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
CID 129370564
3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79371051
3-(4-methylsulfonylphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 124505405
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
3-(5-fluoro-2-methoxyphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 82624437
(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine
CID 97288561
3-(4-fluorosulfonyloxyphenyl)-5-(oxolan-2-yl)-1,2,4-oxadiazole
CID 154879901

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole (CID 100688724) is 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole is COc1ccc([N+](=O)[O-])cc1-c1noc([C@@H]2CCCO2)n1.
What is the InChIKey of 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole?
The InChIKey is XHNXREUJRGYIRK-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3O5/c1-19-10-5-4-8(16(17)18)7-9(10)12-14-13(21-15-12)11-3-2-6-20-11/h4-5,7,11H,2-3,6H2,1H3/t11-/m0/s1.
What are the key properties of 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole?
3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole has a molecular weight of 291.26 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-nitrophenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 100688724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).