5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole

C11H10ClN3O4 — CID 78976887

IUPAC5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(COc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10ClN3O4/c1-2-10-13-11(19-14-10)6-18-9-5-7(12)3-4-8(9)15(16)17/h3-5H,2,6H2,1H3
InChIKeyGFNHBBSTAZJZSM-UHFFFAOYSA-N
MW283.67 g/mol
LogP2.77
Rot. Bonds5

About 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole

5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole (PubChem CID 78976887) has the molecular formula C11H10ClN3O4 and a molecular weight of 283.67 g/mol. Its IUPAC name is 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
PubChem CID78976887
Molecular FormulaC11H10ClN3O4
Molecular Weight283.67 g/mol
Exact Mass283.04
IUPAC Name5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(COc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10ClN3O4/c1-2-10-13-11(19-14-10)6-18-9-5-7(12)3-4-8(9)15(16)17/h3-5H,2,6H2,1H3
InChIKeyGFNHBBSTAZJZSM-UHFFFAOYSA-N
XLogP2.77
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
CID 62116418
5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 48838453
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-4-nitrobenzaldehyde
CID 62115532
3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 48838162
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 80708725
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
5-chloro-6-[(5-chloro-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62886176
3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 47364532
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole (CID 78976887) is 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole is CCc1noc(COc2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole?
The InChIKey is GFNHBBSTAZJZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4/c1-2-10-13-11(19-14-10)6-18-9-5-7(12)3-4-8(9)15(16)17/h3-5H,2,6H2,1H3.
What are the key properties of 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole?
5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole has a molecular weight of 283.67 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 78976887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).