2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol

C13H8N4O3S — CID 867524

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2cccc3nsnc23)c1O
InChIInChI=1S/C13H8N4O3S/c18-13-8(3-1-6-11(13)17(19)20)7-14-9-4-2-5-10-12(9)16-21-15-10/h1-7,18H/b14-7+
InChIKeyBVYLXHMGWMYCDZ-VGOFMYFVSA-N
MW300.30 g/mol
LogP3.06
Rot. Bonds3

About 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol (PubChem CID 867524) has the molecular formula C13H8N4O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol
PubChem CID867524
Molecular FormulaC13H8N4O3S
Molecular Weight300.30 g/mol
Exact Mass300.03
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2cccc3nsnc23)c1O
InChIInChI=1S/C13H8N4O3S/c18-13-8(3-1-6-11(13)17(19)20)7-14-9-4-2-5-10-12(9)16-21-15-10/h1-7,18H/b14-7+
InChIKeyBVYLXHMGWMYCDZ-VGOFMYFVSA-N
XLogP3.06
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol (CID 867524) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N/c2cccc3nsnc23)c1O.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol?
The InChIKey is BVYLXHMGWMYCDZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H8N4O3S/c18-13-8(3-1-6-11(13)17(19)20)7-14-9-4-2-5-10-12(9)16-21-15-10/h1-7,18H/b14-7+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol has a molecular weight of 300.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenol is sourced from PubChem (CID 867524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).