4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline

C12H8N4O3S — CID 129166439

IUPAC4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline
SMILESNc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C12H8N4O3S/c13-7-1-3-8(4-2-7)20-10-6-5-9(16(17)18)11-12(10)15-19-14-11/h1-6H,13H2
InChIKeyVHTKHHOZJRJJHN-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.86
Rot. Bonds3

About 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline

4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline (PubChem CID 129166439) has the molecular formula C12H8N4O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline
PubChem CID129166439
Molecular FormulaC12H8N4O3S
Molecular Weight288.29 g/mol
Exact Mass288.03
IUPAC Name4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline
SMILESNc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C12H8N4O3S/c13-7-1-3-8(4-2-7)20-10-6-5-9(16(17)18)11-12(10)15-19-14-11/h1-6H,13H2
InChIKeyVHTKHHOZJRJJHN-UHFFFAOYSA-N
XLogP2.86
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline?
The IUPAC name of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline (CID 129166439) is 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline.
What is the SMILES notation for 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline?
The canonical SMILES for 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline is Nc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline?
The InChIKey is VHTKHHOZJRJJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3S/c13-7-1-3-8(4-2-7)20-10-6-5-9(16(17)18)11-12(10)15-19-14-11/h1-6H,13H2.
What are the key properties of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline?
4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline has a molecular weight of 288.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline is sourced from PubChem (CID 129166439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).