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

C14H9N4O3S- — CID 2193806

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate
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/p-1/b15-7+
InChIKeyMHTDKNJBHJRGSZ-VIZOYTHASA-M
MW313.32 g/mol
LogP2.73
Rot. Bonds3

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

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate (PubChem CID 2193806) has the molecular formula C14H9N4O3S- and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate
PubChem CID2193806
Molecular FormulaC14H9N4O3S-
Molecular Weight313.32 g/mol
Exact Mass313.04
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate
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/p-1/b15-7+
InChIKeyMHTDKNJBHJRGSZ-VIZOYTHASA-M
XLogP2.73
TPSA104.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.73
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-methyl-6-nitrophenolate?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate (CID 2193806) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate 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-nitrophenolate?
The InChIKey is MHTDKNJBHJRGSZ-VIZOYTHASA-M. 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/p-1/b15-7+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-methyl-6-nitrophenolate has a molecular weight of 313.32 g/mol, XLogP of 2.73, 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-methyl-6-nitrophenolate is sourced from PubChem (CID 2193806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).