2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole

C11H11N3O3 — CID 11264781

IUPAC2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H11N3O3/c1-7(2)10-12-13-11(17-10)8-3-5-9(6-4-8)14(15)16/h3-7H,1-2H3
InChIKeyLTVHBAAEOISYMR-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.77
Rot. Bonds3

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

2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 11264781) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID11264781
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H11N3O3/c1-7(2)10-12-13-11(17-10)8-3-5-9(6-4-8)14(15)16/h3-7H,1-2H3
InChIKeyLTVHBAAEOISYMR-UHFFFAOYSA-N
XLogP2.77
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.77
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

2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7715911
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124
2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8539713
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine
CID 8636329
2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 7716406
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
2-[(1S)-1-(1-adamantylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8513538
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole (CID 11264781) is 2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole is CC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is LTVHBAAEOISYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7(2)10-12-13-11(17-10)8-3-5-9(6-4-8)14(15)16/h3-7H,1-2H3.
What are the key properties of 2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 233.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 11264781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).