4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one

C13H13N3O6S — CID 155294772

IUPAC4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one
SMILESO=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1O)NS(=O)(=O)N2
InChIInChI=1S/C13H13N3O6S/c17-10-3-1-2-9-12(10)13(15-23(21,22)14-9)8-5-4-7(16(19)20)6-11(8)18/h4-6,13-15,18H,1-3H2
InChIKeyZCXGCJUOIZYTPB-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.79
Rot. Bonds2

About 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one

4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one (PubChem CID 155294772) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one.

Molecular Properties

Compound Name4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one
PubChem CID155294772
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Name4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one
SMILESO=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1O)NS(=O)(=O)N2
InChIInChI=1S/C13H13N3O6S/c17-10-3-1-2-9-12(10)13(15-23(21,22)14-9)8-5-4-7(16(19)20)6-11(8)18/h4-6,13-15,18H,1-3H2
InChIKeyZCXGCJUOIZYTPB-UHFFFAOYSA-N
XLogP0.79
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one?
The IUPAC name of 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one (CID 155294772) is 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one.
What is the SMILES notation for 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one?
The canonical SMILES for 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one is O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1O)NS(=O)(=O)N2.
What is the InChIKey of 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one?
The InChIKey is ZCXGCJUOIZYTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S/c17-10-3-1-2-9-12(10)13(15-23(21,22)14-9)8-5-4-7(16(19)20)6-11(8)18/h4-6,13-15,18H,1-3H2.
What are the key properties of 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one?
4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one has a molecular weight of 339.33 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one is sourced from PubChem (CID 155294772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).