2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole

C12H13N3O4S — CID 56968608

IUPAC2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
SMILESCCCSc1nnc(COc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O4S/c1-2-6-20-12-14-13-11(19-12)8-18-10-5-3-4-9(7-10)15(16)17/h3-5,7H,2,6,8H2,1H3
InChIKeyOEXZTSHEVUUYRC-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.06
Rot. Bonds7

About 2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole

2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole (PubChem CID 56968608) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
PubChem CID56968608
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
SMILESCCCSc1nnc(COc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O4S/c1-2-6-20-12-14-13-11(19-12)8-18-10-5-3-4-9(7-10)15(16)17/h3-5,7H,2,6,8H2,1H3
InChIKeyOEXZTSHEVUUYRC-UHFFFAOYSA-N
XLogP3.06
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole (CID 56968608) is 2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole is CCCSc1nnc(COc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
The InChIKey is OEXZTSHEVUUYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-2-6-20-12-14-13-11(19-12)8-18-10-5-3-4-9(7-10)15(16)17/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole?
2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole has a molecular weight of 295.32 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenoxy)methyl]-5-propylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 56968608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).