2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole

C16H11N3O5 — CID 56675261

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C16H11N3O5/c20-19(21)12-4-2-1-3-11(12)16-18-17-15(24-16)10-5-6-13-14(9-10)23-8-7-22-13/h1-6,9H,7-8H2
InChIKeyPWRSVXQBMWFJAS-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.08
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 56675261) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
PubChem CID56675261
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C16H11N3O5/c20-19(21)12-4-2-1-3-11(12)16-18-17-15(24-16)10-5-6-13-14(9-10)23-8-7-22-13/h1-6,9H,7-8H2
InChIKeyPWRSVXQBMWFJAS-UHFFFAOYSA-N
XLogP3.08
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.08
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole (CID 56675261) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is PWRSVXQBMWFJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-19(21)12-4-2-1-3-11(12)16-18-17-15(24-16)10-5-6-13-14(9-10)23-8-7-22-13/h1-6,9H,7-8H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 325.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 56675261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).