7-ethyl-4-nitro-2,1,3-benzothiadiazole

C8H7N3O2S — CID 12998507

IUPAC7-ethyl-4-nitro-2,1,3-benzothiadiazole
SMILESCCc1ccc([N+](=O)[O-])c2nsnc12
InChIInChI=1S/C8H7N3O2S/c1-2-5-3-4-6(11(12)13)8-7(5)9-14-10-8/h3-4H,2H2,1H3
InChIKeyQCFIOCFAIIAKOQ-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.16
Rot. Bonds2

About 7-ethyl-4-nitro-2,1,3-benzothiadiazole

7-ethyl-4-nitro-2,1,3-benzothiadiazole (PubChem CID 12998507) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 7-ethyl-4-nitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-ethyl-4-nitro-2,1,3-benzothiadiazole
PubChem CID12998507
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name7-ethyl-4-nitro-2,1,3-benzothiadiazole
SMILESCCc1ccc([N+](=O)[O-])c2nsnc12
InChIInChI=1S/C8H7N3O2S/c1-2-5-3-4-6(11(12)13)8-7(5)9-14-10-8/h3-4H,2H2,1H3
InChIKeyQCFIOCFAIIAKOQ-UHFFFAOYSA-N
XLogP2.16
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.16
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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Related Compounds

ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate
CID 22016136
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid
CID 155694610
4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole
CID 155694575
4,7-dinitro-2H-benzotriazole
CID 54319685
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid
CID 155694597
2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22016149
CID 87882698
CID 87882698
sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22508232
7-butyl-2-chloro-4-nitro-1,3-benzoxazole
CID 18966866
2,6-bis(2-methylpropyl)-3-nitrobenzenethiol
CID 20504774
(3-ethyl-4-nitrophenyl)methanamine
CID 168908904
6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol
CID 175688916

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-nitro-2,1,3-benzothiadiazole?
The IUPAC name of 7-ethyl-4-nitro-2,1,3-benzothiadiazole (CID 12998507) is 7-ethyl-4-nitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-ethyl-4-nitro-2,1,3-benzothiadiazole?
The canonical SMILES for 7-ethyl-4-nitro-2,1,3-benzothiadiazole is CCc1ccc([N+](=O)[O-])c2nsnc12.
What is the InChIKey of 7-ethyl-4-nitro-2,1,3-benzothiadiazole?
The InChIKey is QCFIOCFAIIAKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-2-5-3-4-6(11(12)13)8-7(5)9-14-10-8/h3-4H,2H2,1H3.
What are the key properties of 7-ethyl-4-nitro-2,1,3-benzothiadiazole?
7-ethyl-4-nitro-2,1,3-benzothiadiazole has a molecular weight of 209.23 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-nitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 12998507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).