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

C13H15N3O3 — CID 86702015

IUPAC2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H15N3O3/c1-13(2,3)8-11-14-15-12(19-11)9-4-6-10(7-5-9)16(17)18/h4-7H,8H2,1-3H3
InChIKeySMDQEOHSYUGVGR-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.23
Rot. Bonds3

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

2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 86702015) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID86702015
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H15N3O3/c1-13(2,3)8-11-14-15-12(19-11)9-4-6-10(7-5-9)16(17)18/h4-7H,8H2,1-3H3
InChIKeySMDQEOHSYUGVGR-UHFFFAOYSA-N
XLogP3.23
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.23
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'}

Analyze 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 55184922
5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole
CID 172704457
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 91525485
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 31872518
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965180
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[(5-methyl-2-pyridinyl)oxymethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 71985319
2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7654870
2-amino-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 134144171
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate
CID 9327949

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 86702015) is 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is CC(C)(C)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is SMDQEOHSYUGVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(2,3)8-11-14-15-12(19-11)9-4-6-10(7-5-9)16(17)18/h4-7H,8H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 261.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86702015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).