2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole

C17H12N6O6 — CID 46949238

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(Cc2cc(-c3nnc(-c4ccc5c(c4)OCCO5)o3)no2)c1
InChIInChI=1S/C17H12N6O6/c24-23(25)11-7-18-22(8-11)9-12-6-13(21-29-12)17-20-19-16(28-17)10-1-2-14-15(5-10)27-4-3-26-14/h1-2,5-8H,3-4,9H2
InChIKeyIEQZDUPGOKPNSQ-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.32
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole (PubChem CID 46949238) has the molecular formula C17H12N6O6 and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole
PubChem CID46949238
Molecular FormulaC17H12N6O6
Molecular Weight396.32 g/mol
Exact Mass396.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(Cc2cc(-c3nnc(-c4ccc5c(c4)OCCO5)o3)no2)c1
InChIInChI=1S/C17H12N6O6/c24-23(25)11-7-18-22(8-11)9-12-6-13(21-29-12)17-20-19-16(28-17)10-1-2-14-15(5-10)27-4-3-26-14/h1-2,5-8H,3-4,9H2
InChIKeyIEQZDUPGOKPNSQ-UHFFFAOYSA-N
XLogP2.32
TPSA144.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole (CID 46949238) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole is O=[N+]([O-])c1cnn(Cc2cc(-c3nnc(-c4ccc5c(c4)OCCO5)o3)no2)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole?
The InChIKey is IEQZDUPGOKPNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O6/c24-23(25)11-7-18-22(8-11)9-12-6-13(21-29-12)17-20-19-16(28-17)10-1-2-14-15(5-10)27-4-3-26-14/h1-2,5-8H,3-4,9H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole has a molecular weight of 396.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[5-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 46949238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).