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

C13H7BrN4O3S — CID 135858427

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc3nsnc23)c1O
InChIInChI=1S/C13H7BrN4O3S/c14-8-4-7(13(19)11(5-8)18(20)21)6-15-9-2-1-3-10-12(9)17-22-16-10/h1-6,19H/b15-6+
InChIKeyKIESARPOKYJLGW-GIDUJCDVSA-N
MW379.20 g/mol
LogP3.82
Rot. Bonds3

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

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol (PubChem CID 135858427) has the molecular formula C13H7BrN4O3S and a molecular weight of 379.20 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol
PubChem CID135858427
Molecular FormulaC13H7BrN4O3S
Molecular Weight379.20 g/mol
Exact Mass377.94
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc3nsnc23)c1O
InChIInChI=1S/C13H7BrN4O3S/c14-8-4-7(13(19)11(5-8)18(20)21)6-15-9-2-1-3-10-12(9)17-22-16-10/h1-6,19H/b15-6+
InChIKeyKIESARPOKYJLGW-GIDUJCDVSA-N
XLogP3.82
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.82
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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Related Compounds

4-bromo-2-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136141528
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromophenol
CID 754338
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol
CID 1379171
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-yliminomethyl)-6-nitrophenolate
CID 2250991
4-bromo-2-{(E)-[(5-methyl-2,1,3-benzothiadiazol-4-yl)imino]methyl}phenol
CID 3337727
2-((1E)-2-benzo[2,3-c]1,2,5-thiadiazol-4-yl-2-azavinyl)-4-nitrophenol
CID 4101342
2-{(E)-[(5-methyl-2,1,3-benzothiadiazol-4-yl)imino]methyl}-6-nitrophenol
CID 135592523
2-Bromo-4-nitro-6-[(2-phenylbenzotriazol-5-yl)iminomethyl]phenol
CID 135810310

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol (CID 135858427) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol is O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc3nsnc23)c1O.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol?
The InChIKey is KIESARPOKYJLGW-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H7BrN4O3S/c14-8-4-7(13(19)11(5-8)18(20)21)6-15-9-2-1-3-10-12(9)17-22-16-10/h1-6,19H/b15-6+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromo-6-nitrophenol has a molecular weight of 379.20 g/mol, XLogP of 3.82, 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)-4-bromo-6-nitrophenol is sourced from PubChem (CID 135858427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).