7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole

C12H7N3O3S — CID 27815

IUPAC7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)c2nonc12
InChIInChI=1S/C12H7N3O3S/c16-15(17)9-6-7-10(12-11(9)13-18-14-12)19-8-4-2-1-3-5-8/h1-7H
InChIKeyOSZUOJOLBOOODG-UHFFFAOYSA-N
MW273.27 g/mol
LogP3.28
Rot. Bonds3

About 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole

7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole (PubChem CID 27815) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole
PubChem CID27815
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)c2nonc12
InChIInChI=1S/C12H7N3O3S/c16-15(17)9-6-7-10(12-11(9)13-18-14-12)19-8-4-2-1-3-5-8/h1-7H
InChIKeyOSZUOJOLBOOODG-UHFFFAOYSA-N
XLogP3.28
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
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 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole?
The IUPAC name of 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole (CID 27815) is 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole?
The canonical SMILES for 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(Sc2ccccc2)c2nonc12.
What is the InChIKey of 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole?
The InChIKey is OSZUOJOLBOOODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c16-15(17)9-6-7-10(12-11(9)13-18-14-12)19-8-4-2-1-3-5-8/h1-7H.
What are the key properties of 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole?
7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole has a molecular weight of 273.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 27815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).