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

C14H10N4O3S — CID 794126

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol
SMILESCc1cc(/C=N/c2cccc3nsnc23)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O3S/c1-8-5-9(14(19)12(6-8)18(20)21)7-15-10-3-2-4-11-13(10)17-22-16-11/h2-7,19H,1H3/b15-7+
InChIKeyMHTDKNJBHJRGSZ-VIZOYTHASA-N
MW314.33 g/mol
LogP3.36
Rot. Bonds3

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

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol (PubChem CID 794126) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol
PubChem CID794126
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol
SMILESCc1cc(/C=N/c2cccc3nsnc23)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O3S/c1-8-5-9(14(19)12(6-8)18(20)21)7-15-10-3-2-4-11-13(10)17-22-16-11/h2-7,19H,1H3/b15-7+
InChIKeyMHTDKNJBHJRGSZ-VIZOYTHASA-N
XLogP3.36
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.36
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)-4-methyl-6-nitrophenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol (CID 794126) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol is Cc1cc(/C=N/c2cccc3nsnc23)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol?
The InChIKey is MHTDKNJBHJRGSZ-VIZOYTHASA-N. The full InChI is InChI=1S/C14H10N4O3S/c1-8-5-9(14(19)12(6-8)18(20)21)7-15-10-3-2-4-11-13(10)17-22-16-11/h2-7,19H,1H3/b15-7+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenol has a molecular weight of 314.33 g/mol, XLogP of 3.36, 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-methyl-6-nitrophenol is sourced from PubChem (CID 794126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).