3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide

C13H9N3O4S — CID 3253778

IUPAC3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(C2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C13H9N3O4S/c17-16(18)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)21(19,20)15-13/h1-8H,(H,14,15)
InChIKeyVFEWKNKOFQRJRC-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.16
Rot. Bonds2

About 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide

3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 3253778) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID3253778
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(C2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C13H9N3O4S/c17-16(18)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)21(19,20)15-13/h1-8H,(H,14,15)
InChIKeyVFEWKNKOFQRJRC-UHFFFAOYSA-N
XLogP2.16
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide (CID 3253778) is 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide is O=[N+]([O-])c1ccc(C2=NS(=O)(=O)c3ccccc3N2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is VFEWKNKOFQRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c17-16(18)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)21(19,20)15-13/h1-8H,(H,14,15).
What are the key properties of 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 303.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 3253778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).