5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole

C11H10ClN3O3 — CID 62099503

IUPAC5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(CCCl)n1
InChIInChI=1S/C11H10ClN3O3/c1-7-2-3-8(15(16)17)6-9(7)11-13-10(4-5-12)18-14-11/h2-3,6H,4-5H2,1H3
InChIKeyAHZKWJCSEAEVFK-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.73
Rot. Bonds4

About 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole

5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 62099503) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
PubChem CID62099503
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(CCCl)n1
InChIInChI=1S/C11H10ClN3O3/c1-7-2-3-8(15(16)17)6-9(7)11-13-10(4-5-12)18-14-11/h2-3,6H,4-5H2,1H3
InChIKeyAHZKWJCSEAEVFK-UHFFFAOYSA-N
XLogP2.73
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345612
1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63352555
3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55096432
3-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346286
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561053
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059
3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571859
4,6-dichloro-5-iodo-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 66314762
3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79371051

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole (CID 62099503) is 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole is Cc1ccc([N+](=O)[O-])cc1-c1noc(CCCl)n1.
What is the InChIKey of 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is AHZKWJCSEAEVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-7-2-3-8(15(16)17)6-9(7)11-13-10(4-5-12)18-14-11/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 267.67 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 62099503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).