2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate

C17H9N4O3S- — CID 2189841

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate
SMILESO=[N+]([O-])c1cc(/C=N/c2cccc3nsnc23)c([O-])c2ccccc12
InChIInChI=1S/C17H10N4O3S/c22-17-10(8-15(21(23)24)11-4-1-2-5-12(11)17)9-18-13-6-3-7-14-16(13)20-25-19-14/h1-9,22H/p-1/b18-9+
InChIKeyOZDQARIFOVDXFL-GIJQJNRQSA-M
MW349.35 g/mol
LogP3.58
Rot. Bonds3

About 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate (PubChem CID 2189841) has the molecular formula C17H9N4O3S- and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate
PubChem CID2189841
Molecular FormulaC17H9N4O3S-
Molecular Weight349.35 g/mol
Exact Mass349.04
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate
SMILESO=[N+]([O-])c1cc(/C=N/c2cccc3nsnc23)c([O-])c2ccccc12
InChIInChI=1S/C17H10N4O3S/c22-17-10(8-15(21(23)24)11-4-1-2-5-12(11)17)9-18-13-6-3-7-14-16(13)20-25-19-14/h1-9,22H/p-1/b18-9+
InChIKeyOZDQARIFOVDXFL-GIJQJNRQSA-M
XLogP3.58
TPSA104.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
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)-4-nitronaphthalen-1-olate?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate (CID 2189841) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate is O=[N+]([O-])c1cc(/C=N/c2cccc3nsnc23)c([O-])c2ccccc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate?
The InChIKey is OZDQARIFOVDXFL-GIJQJNRQSA-M. The full InChI is InChI=1S/C17H10N4O3S/c22-17-10(8-15(21(23)24)11-4-1-2-5-12(11)17)9-18-13-6-3-7-14-16(13)20-25-19-14/h1-9,22H/p-1/b18-9+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate has a molecular weight of 349.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitronaphthalen-1-olate is sourced from PubChem (CID 2189841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).