3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C14H14N2O2S — CID 23275163

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C2CC3C=CC2C3)Nc2ccccc21
InChIInChI=1S/C14H14N2O2S/c17-19(18)13-4-2-1-3-12(13)15-14(16-19)11-8-9-5-6-10(11)7-9/h1-6,9-11H,7-8H2,(H,15,16)
InChIKeyMQCJZDJCNXZNGZ-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.41
Rot. Bonds1

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 23275163) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID23275163
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C2CC3C=CC2C3)Nc2ccccc21
InChIInChI=1S/C14H14N2O2S/c17-19(18)13-4-2-1-3-12(13)15-14(16-19)11-8-9-5-6-10(11)7-9/h1-6,9-11H,7-8H2,(H,15,16)
InChIKeyMQCJZDJCNXZNGZ-UHFFFAOYSA-N
XLogP2.41
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 23275163) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(C2CC3C=CC2C3)Nc2ccccc21.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is MQCJZDJCNXZNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-19(18)13-4-2-1-3-12(13)15-14(16-19)11-8-9-5-6-10(11)7-9/h1-6,9-11H,7-8H2,(H,15,16).
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 274.34 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 23275163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).