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

C9H7N3O3 — CID 13144101

IUPAC3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
SMILESCc1nonc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7N3O3/c1-6-9(11-15-10-6)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3
InChIKeyJSPGTMCQQICOFH-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.95
Rot. Bonds2

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

3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole (PubChem CID 13144101) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
PubChem CID13144101
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
SMILESCc1nonc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7N3O3/c1-6-9(11-15-10-6)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3
InChIKeyJSPGTMCQQICOFH-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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Related Compounds

trimethyl-[4-methyl-3-(4-nitrophenyl)-1,2-oxazol-5-yl]silane
CID 158258419
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-(4-fluorophenyl)-5-methyl-3-(4-nitrophenyl)-1,2-oxazole
CID 155538929
2,5-dimethyl-4-(4-nitrophenyl)-1,3-thiazole
CID 67621456
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
2-amino-4-methyl-6-(4-nitrophenyl)pyrimidine-5-carboxylic acid
CID 54851306
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole?
The IUPAC name of 3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole (CID 13144101) is 3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole.
What is the SMILES notation for 3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole?
The canonical SMILES for 3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole is Cc1nonc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole?
The InChIKey is JSPGTMCQQICOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-6-9(11-15-10-6)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3.
What are the key properties of 3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole?
3-methyl-4-(4-nitrophenyl)-1,2,5-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-4-(4-nitrophenyl)-1,2,5-oxadiazole is sourced from PubChem (CID 13144101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).