4-methyl-5-nitro-2,1,3-benzothiadiazole

C7H5N3O2S — CID 676446

IUPAC4-methyl-5-nitro-2,1,3-benzothiadiazole
SMILESCc1c([N+](=O)[O-])ccc2nsnc12
InChIInChI=1S/C7H5N3O2S/c1-4-6(10(11)12)3-2-5-7(4)9-13-8-5/h2-3H,1H3
InChIKeyDPSRILHICZFGPP-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.91
Rot. Bonds1

About 4-methyl-5-nitro-2,1,3-benzothiadiazole

4-methyl-5-nitro-2,1,3-benzothiadiazole (PubChem CID 676446) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 4-methyl-5-nitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-methyl-5-nitro-2,1,3-benzothiadiazole
PubChem CID676446
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name4-methyl-5-nitro-2,1,3-benzothiadiazole
SMILESCc1c([N+](=O)[O-])ccc2nsnc12
InChIInChI=1S/C7H5N3O2S/c1-4-6(10(11)12)3-2-5-7(4)9-13-8-5/h2-3H,1H3
InChIKeyDPSRILHICZFGPP-UHFFFAOYSA-N
XLogP1.91
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
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 4-methyl-5-nitro-2,1,3-benzothiadiazole?
The IUPAC name of 4-methyl-5-nitro-2,1,3-benzothiadiazole (CID 676446) is 4-methyl-5-nitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-methyl-5-nitro-2,1,3-benzothiadiazole?
The canonical SMILES for 4-methyl-5-nitro-2,1,3-benzothiadiazole is Cc1c([N+](=O)[O-])ccc2nsnc12.
What is the InChIKey of 4-methyl-5-nitro-2,1,3-benzothiadiazole?
The InChIKey is DPSRILHICZFGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c1-4-6(10(11)12)3-2-5-7(4)9-13-8-5/h2-3H,1H3.
What are the key properties of 4-methyl-5-nitro-2,1,3-benzothiadiazole?
4-methyl-5-nitro-2,1,3-benzothiadiazole has a molecular weight of 195.20 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 676446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).