3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole

C11H10ClN3O4 — CID 113386599

IUPAC3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole
SMILESCCOc1c(-c2nc(CCl)no2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O4/c1-2-18-10-7(4-3-5-8(10)15(16)17)11-13-9(6-12)14-19-11/h3-5H,2,6H2,1H3
InChIKeyJDBSSLFVJLSALO-UHFFFAOYSA-N
MW283.67 g/mol
LogP2.78
Rot. Bonds5

About 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole

3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 113386599) has the molecular formula C11H10ClN3O4 and a molecular weight of 283.67 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID113386599
Molecular FormulaC11H10ClN3O4
Molecular Weight283.67 g/mol
Exact Mass283.04
IUPAC Name3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole
SMILESCCOc1c(-c2nc(CCl)no2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O4/c1-2-18-10-7(4-3-5-8(10)15(16)17)11-13-9(6-12)14-19-11/h3-5H,2,6H2,1H3
InChIKeyJDBSSLFVJLSALO-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324782
3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
CID 113452634
2-amino-2-[5-(2-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633484
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 870621
5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid
CID 103199939
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
1-ethoxy-2-nitronaphthalene
CID 15811705
5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63690310
2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335484
2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 65462851
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole (CID 113386599) is 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole is CCOc1c(-c2nc(CCl)no2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is JDBSSLFVJLSALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4/c1-2-18-10-7(4-3-5-8(10)15(16)17)11-13-9(6-12)14-19-11/h3-5H,2,6H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 283.67 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 113386599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).