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

C13H8N4O3S — CID 4101342

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3nsnc23)c1
InChIInChI=1S/C13H8N4O3S/c18-12-5-4-9(17(19)20)6-8(12)7-14-10-2-1-3-11-13(10)16-21-15-11/h1-7,18H/b14-7+
InChIKeyBKVPBEAVQRQFCS-VGOFMYFVSA-N
MW300.30 g/mol
LogP3.06
Rot. Bonds3

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

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol (PubChem CID 4101342) 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)-4-nitrophenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol
PubChem CID4101342
Molecular FormulaC13H8N4O3S
Molecular Weight300.30 g/mol
Exact Mass300.03
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3nsnc23)c1
InChIInChI=1S/C13H8N4O3S/c18-12-5-4-9(17(19)20)6-8(12)7-14-10-2-1-3-11-13(10)16-21-15-11/h1-7,18H/b14-7+
InChIKeyBKVPBEAVQRQFCS-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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Related Compounds

2-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136099763
4-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136099764
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-5-methylphenol
CID 794146
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-methylphenol
CID 793990
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)-4-nitronaphthalen-1-ol
CID 1378007
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromo-6-nitrophenol
CID 135858427
6-(Salicylideneamino)-1H-benzotriazole
CID 548523
6-[(6-Nitrosalicylidene)amino]-1H-benzotriazole
CID 135580702
2-Methyl-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
CID 136651238
Potassium;2-methyl-4,6-dinitrophenol;3-oxido-2,1,3-benzoxadiazol-3-ium
CID 88164025

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol (CID 4101342) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3nsnc23)c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol?
The InChIKey is BKVPBEAVQRQFCS-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H8N4O3S/c18-12-5-4-9(17(19)20)6-8(12)7-14-10-2-1-3-11-13(10)16-21-15-11/h1-7,18H/b14-7+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-nitrophenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-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)-4-nitrophenol is sourced from PubChem (CID 4101342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).