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

C14H16N4O3 — CID 79371051

IUPAC3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(C2CCNC2C)n1
InChIInChI=1S/C14H16N4O3/c1-8-3-4-10(18(19)20)7-12(8)13-16-14(21-17-13)11-5-6-15-9(11)2/h3-4,7,9,11,15H,5-6H2,1-2H3
InChIKeyRBNYSRFKGUCGGN-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.42
Rot. Bonds3

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

3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 79371051) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID79371051
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(C2CCNC2C)n1
InChIInChI=1S/C14H16N4O3/c1-8-3-4-10(18(19)20)7-12(8)13-16-14(21-17-13)11-5-6-15-9(11)2/h3-4,7,9,11,15H,5-6H2,1-2H3
InChIKeyRBNYSRFKGUCGGN-UHFFFAOYSA-N
XLogP2.42
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 79371051) is 3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is Cc1ccc([N+](=O)[O-])cc1-c1noc(C2CCNC2C)n1.
What is the InChIKey of 3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is RBNYSRFKGUCGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-3-4-10(18(19)20)7-12(8)13-16-14(21-17-13)11-5-6-15-9(11)2/h3-4,7,9,11,15H,5-6H2,1-2H3.
What are the key properties of 3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 288.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 79371051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).