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

C13H7N4O3S- — CID 2250991

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate
SMILESO=[N+]([O-])c1cccc(/C=N/c2cccc3nsnc23)c1[O-]
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/p-1/b14-7+
InChIKeyBVYLXHMGWMYCDZ-VGOFMYFVSA-M
MW299.29 g/mol
LogP2.42
Rot. Bonds3

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

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate (PubChem CID 2250991) has the molecular formula C13H7N4O3S- and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate
PubChem CID2250991
Molecular FormulaC13H7N4O3S-
Molecular Weight299.29 g/mol
Exact Mass299.02
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate
SMILESO=[N+]([O-])c1cccc(/C=N/c2cccc3nsnc23)c1[O-]
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/p-1/b14-7+
InChIKeyBVYLXHMGWMYCDZ-VGOFMYFVSA-M
XLogP2.42
TPSA104.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.42
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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Related Compounds

2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol
CID 794126
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-6-nitrophenol
CID 867524
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromo-6-nitrophenol
CID 135858427
Potassium;2-methyl-4,6-dinitrophenol;3-oxido-2,1,3-benzoxadiazol-3-ium
CID 88164025
2-Methyl-4,6-dinitrophenol;3-oxido-2,1,3-benzoxadiazol-3-ium
CID 88395185
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate
CID 2193806
2-((1E)-2-benzo[2,3-c]1,2,5-thiadiazol-4-yl-2-azavinyl)-4-nitrophenol
CID 4101342
2-(Benzotriazol-2-yl)-4-methyl-6-nitrophenolate
CID 6945513
4-Nitro-2-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenolate
CID 7452083
2-{(E)-[(5-methyl-2,1,3-benzothiadiazol-4-yl)imino]methyl}-6-nitrophenol
CID 135592523
2-[(5-Methyl-2,1,3-benzothiadiazol-4-yl)iminomethyl]-4-nitrophenol
CID 135812212
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4-chloro-6-nitrophenol
CID 135813528

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate (CID 2250991) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate is O=[N+]([O-])c1cccc(/C=N/c2cccc3nsnc23)c1[O-].
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate?
The InChIKey is BVYLXHMGWMYCDZ-VGOFMYFVSA-M. 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/p-1/b14-7+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-nitrophenolate has a molecular weight of 299.29 g/mol, XLogP of 2.42, 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)-6-nitrophenolate is sourced from PubChem (CID 2250991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).