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

C7H5N3O2S — CID 19691924

IUPAC6-methyl-5-nitro-2,1,3-benzothiadiazole
SMILESCc1cc2nsnc2cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O2S/c1-4-2-5-6(9-13-8-5)3-7(4)10(11)12/h2-3H,1H3
InChIKeyJYFRADGAHMOOOH-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.91
Rot. Bonds1

About 6-methyl-5-nitro-2,1,3-benzothiadiazole

6-methyl-5-nitro-2,1,3-benzothiadiazole (PubChem CID 19691924) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 6-methyl-5-nitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name6-methyl-5-nitro-2,1,3-benzothiadiazole
PubChem CID19691924
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name6-methyl-5-nitro-2,1,3-benzothiadiazole
SMILESCc1cc2nsnc2cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O2S/c1-4-2-5-6(9-13-8-5)3-7(4)10(11)12/h2-3H,1H3
InChIKeyJYFRADGAHMOOOH-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'}

Analyze 6-methyl-5-nitro-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-7-nitroquinoxaline
CID 55271661
2-chloro-5-methyl-6-nitro-1H-benzimidazole
CID 137189736
5-methyl-2,4-dinitrobenzenethiol
CID 58962383
2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
CID 159179835
6-methyl-5-nitro-1H-isoindole
CID 58142794
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
1-methyl-2-nitro-4,5-dinitrosobenzene
CID 3321739
1,4-dimethyl-2-nitrobenzene
CID 20849377
2-amino-5-methyl-4-nitrophenol
CID 12781867
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
(5-methyl-2,4-dinitrophenyl) thiohypochlorite
CID 169084895

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-2,1,3-benzothiadiazole?
The IUPAC name of 6-methyl-5-nitro-2,1,3-benzothiadiazole (CID 19691924) is 6-methyl-5-nitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 6-methyl-5-nitro-2,1,3-benzothiadiazole?
The canonical SMILES for 6-methyl-5-nitro-2,1,3-benzothiadiazole is Cc1cc2nsnc2cc1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-2,1,3-benzothiadiazole?
The InChIKey is JYFRADGAHMOOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c1-4-2-5-6(9-13-8-5)3-7(4)10(11)12/h2-3H,1H3.
What are the key properties of 6-methyl-5-nitro-2,1,3-benzothiadiazole?
6-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 6-methyl-5-nitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 19691924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).