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

C9H6ClN3O3 — CID 112571859

IUPAC3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(Cl)no1
InChIInChI=1S/C9H6ClN3O3/c1-5-2-3-6(13(14)15)4-7(5)8-11-9(10)12-16-8/h2-4H,1H3
InChIKeyPHPLLNOHAMOFLI-UHFFFAOYSA-N
MW239.62 g/mol
LogP2.61
Rot. Bonds2

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

3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 112571859) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is 3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
PubChem CID112571859
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC Name3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(Cl)no1
InChIInChI=1S/C9H6ClN3O3/c1-5-2-3-6(13(14)15)4-7(5)8-11-9(10)12-16-8/h2-4H,1H3
InChIKeyPHPLLNOHAMOFLI-UHFFFAOYSA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660638
N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62344160
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 104637682
3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
4,6-dichloro-5-iodo-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 66314762
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 62099503
3-chloro-5-(5-fluoro-2-nitrophenyl)-1,2,4-oxadiazole
CID 112572090
2-chloro-6-(2-methyl-5-nitrophenyl)pyrazine
CID 168929606
1-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035147
3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride
CID 87861460
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole (CID 112571859) is 3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole is Cc1ccc([N+](=O)[O-])cc1-c1nc(Cl)no1.
What is the InChIKey of 3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is PHPLLNOHAMOFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c1-5-2-3-6(13(14)15)4-7(5)8-11-9(10)12-16-8/h2-4H,1H3.
What are the key properties of 3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole?
3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 239.62 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112571859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).