4,6-dinitro-2,1-benzothiazole

C7H3N3O4S — CID 134858532

IUPAC4,6-dinitro-2,1-benzothiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2csnc2c1
InChIInChI=1S/C7H3N3O4S/c11-9(12)4-1-6-5(3-15-8-6)7(2-4)10(13)14/h1-3H
InChIKeyTWYDZAZZWLSVRG-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.11
Rot. Bonds2

About 4,6-dinitro-2,1-benzothiazole

4,6-dinitro-2,1-benzothiazole (PubChem CID 134858532) has the molecular formula C7H3N3O4S and a molecular weight of 225.19 g/mol. Its IUPAC name is 4,6-dinitro-2,1-benzothiazole.

Molecular Properties

Compound Name4,6-dinitro-2,1-benzothiazole
PubChem CID134858532
Molecular FormulaC7H3N3O4S
Molecular Weight225.19 g/mol
Exact Mass224.98
IUPAC Name4,6-dinitro-2,1-benzothiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2csnc2c1
InChIInChI=1S/C7H3N3O4S/c11-9(12)4-1-6-5(3-15-8-6)7(2-4)10(13)14/h1-3H
InChIKeyTWYDZAZZWLSVRG-UHFFFAOYSA-N
XLogP2.11
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4,6-dinitro-2,1-benzothiazole?
The IUPAC name of 4,6-dinitro-2,1-benzothiazole (CID 134858532) is 4,6-dinitro-2,1-benzothiazole.
What is the SMILES notation for 4,6-dinitro-2,1-benzothiazole?
The canonical SMILES for 4,6-dinitro-2,1-benzothiazole is O=[N+]([O-])c1cc([N+](=O)[O-])c2csnc2c1.
What is the InChIKey of 4,6-dinitro-2,1-benzothiazole?
The InChIKey is TWYDZAZZWLSVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O4S/c11-9(12)4-1-6-5(3-15-8-6)7(2-4)10(13)14/h1-3H.
What are the key properties of 4,6-dinitro-2,1-benzothiazole?
4,6-dinitro-2,1-benzothiazole has a molecular weight of 225.19 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-2,1-benzothiazole is sourced from PubChem (CID 134858532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).