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

C9H7N3O3 — CID 540416

IUPAC2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C9H7N3O3/c1-6-10-11-9(15-6)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3
InChIKeyGYXVCRNXNQDIMC-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.95
Rot. Bonds2

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

2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 540416) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID540416
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C9H7N3O3/c1-6-10-11-9(15-6)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3
InChIKeyGYXVCRNXNQDIMC-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 2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 540416) is 2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is GYXVCRNXNQDIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-6-10-11-9(15-6)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3.
What are the key properties of 2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-methyl-5-(4-nitrophenyl)-1,3,4-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 2-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 540416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).