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

C9H7N3O3 — CID 12676678

IUPAC3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1noc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H7N3O3/c1-6-10-9(15-11-6)7-3-2-4-8(5-7)12(13)14/h2-5H,1H3
InChIKeyXXKKFKQALFBXHQ-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.95
Rot. Bonds2

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

3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 12676678) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID12676678
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1noc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H7N3O3/c1-6-10-9(15-11-6)7-3-2-4-8(5-7)12(13)14/h2-5H,1H3
InChIKeyXXKKFKQALFBXHQ-UHFFFAOYSA-N
XLogP1.95
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole (CID 12676678) is 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole is Cc1noc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is XXKKFKQALFBXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-6-10-9(15-11-6)7-3-2-4-8(5-7)12(13)14/h2-5H,1H3.
What are the key properties of 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole?
3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 205.17 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 12676678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).