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

C11H10ClN3O4 — CID 47364532

IUPAC3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(COc2ccc([N+](=O)[O-])cc2Cl)no1
InChIInChI=1S/C11H10ClN3O4/c1-2-11-13-10(14-19-11)6-18-9-4-3-7(15(16)17)5-8(9)12/h3-5H,2,6H2,1H3
InChIKeyFEJOEDANFGUSCB-UHFFFAOYSA-N
MW283.67 g/mol
LogP2.77
Rot. Bonds5

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

3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole (PubChem CID 47364532) has the molecular formula C11H10ClN3O4 and a molecular weight of 283.67 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
PubChem CID47364532
Molecular FormulaC11H10ClN3O4
Molecular Weight283.67 g/mol
Exact Mass283.04
IUPAC Name3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(COc2ccc([N+](=O)[O-])cc2Cl)no1
InChIInChI=1S/C11H10ClN3O4/c1-2-11-13-10(14-19-11)6-18-9-4-3-7(15(16)17)5-8(9)12/h3-5H,2,6H2,1H3
InChIKeyFEJOEDANFGUSCB-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

2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
CID 47364655
[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495645
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 61497027
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-4-nitrobenzaldehyde
CID 62115532
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
3-chloro-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82911293
5-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82921303
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-fluorobenzenesulfonyl chloride
CID 82917859
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
3-[(2-bromo-4-methylphenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 54959293
[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrophenyl]methanol
CID 43472935

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole (CID 47364532) is 3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole is CCc1nc(COc2ccc([N+](=O)[O-])cc2Cl)no1.
What is the InChIKey of 3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole?
The InChIKey is FEJOEDANFGUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4/c1-2-11-13-10(14-19-11)6-18-9-4-3-7(15(16)17)5-8(9)12/h3-5H,2,6H2,1H3.
What are the key properties of 3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole?
3-[(2-chloro-4-nitrophenoxy)methyl]-5-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 3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 47364532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).