1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid

C10H7N3O2S — CID 13086756

IUPAC1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid
SMILESN#CCN1N=C(C(=O)O)Sc2ccccc21
InChIInChI=1S/C10H7N3O2S/c11-5-6-13-7-3-1-2-4-8(7)16-9(12-13)10(14)15/h1-4H,6H2,(H,14,15)
InChIKeyKOQRRSXKWDXERK-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.52
Rot. Bonds2

About 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid

1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid (PubChem CID 13086756) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid
PubChem CID13086756
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid
SMILESN#CCN1N=C(C(=O)O)Sc2ccccc21
InChIInChI=1S/C10H7N3O2S/c11-5-6-13-7-3-1-2-4-8(7)16-9(12-13)10(14)15/h1-4H,6H2,(H,14,15)
InChIKeyKOQRRSXKWDXERK-UHFFFAOYSA-N
XLogP1.52
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid (CID 13086756) is 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid is N#CCN1N=C(C(=O)O)Sc2ccccc21.
What is the InChIKey of 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid?
The InChIKey is KOQRRSXKWDXERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c11-5-6-13-7-3-1-2-4-8(7)16-9(12-13)10(14)15/h1-4H,6H2,(H,14,15).
What are the key properties of 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid?
1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid has a molecular weight of 233.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-4,1,2-benzothiadiazine-3-carboxylic acid is sourced from PubChem (CID 13086756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).