7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole

C12H6N4O5S — CID 22706669

IUPAC7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C12H6N4O5S/c17-15(18)7-1-3-8(4-2-7)22-10-6-5-9(16(19)20)11-12(10)14-21-13-11/h1-6H
InChIKeyAMKBVHFDRKAYQV-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.19
Rot. Bonds4

About 7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole

7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole (PubChem CID 22706669) has the molecular formula C12H6N4O5S and a molecular weight of 318.27 g/mol. Its IUPAC name is 7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole
PubChem CID22706669
Molecular FormulaC12H6N4O5S
Molecular Weight318.27 g/mol
Exact Mass318.01
IUPAC Name7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C12H6N4O5S/c17-15(18)7-1-3-8(4-2-7)22-10-6-5-9(16(19)20)11-12(10)14-21-13-11/h1-6H
InChIKeyAMKBVHFDRKAYQV-UHFFFAOYSA-N
XLogP3.19
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole?
The IUPAC name of 7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole (CID 22706669) is 7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole?
The canonical SMILES for 7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole?
The InChIKey is AMKBVHFDRKAYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O5S/c17-15(18)7-1-3-8(4-2-7)22-10-6-5-9(16(19)20)11-12(10)14-21-13-11/h1-6H.
What are the key properties of 7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole?
7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole has a molecular weight of 318.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-(4-nitrophenyl)sulfanyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 22706669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).