4,6-dinitro-1,2-benzothiazol-3-one

C7H3N3O5S — CID 4266621

IUPAC4,6-dinitro-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c12
InChIInChI=1S/C7H3N3O5S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)16-8-7/h1-2H,(H,8,11)
InChIKeySZSGLTJRGBVOOH-UHFFFAOYSA-N
MW241.18 g/mol
LogP1.41
Rot. Bonds2

About 4,6-dinitro-1,2-benzothiazol-3-one

4,6-dinitro-1,2-benzothiazol-3-one (PubChem CID 4266621) has the molecular formula C7H3N3O5S and a molecular weight of 241.18 g/mol. Its IUPAC name is 4,6-dinitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4,6-dinitro-1,2-benzothiazol-3-one
PubChem CID4266621
Molecular FormulaC7H3N3O5S
Molecular Weight241.18 g/mol
Exact Mass240.98
IUPAC Name4,6-dinitro-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c12
InChIInChI=1S/C7H3N3O5S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)16-8-7/h1-2H,(H,8,11)
InChIKeySZSGLTJRGBVOOH-UHFFFAOYSA-N
XLogP1.41
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
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-1,2-benzothiazol-3-one?
The IUPAC name of 4,6-dinitro-1,2-benzothiazol-3-one (CID 4266621) is 4,6-dinitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 4,6-dinitro-1,2-benzothiazol-3-one?
The canonical SMILES for 4,6-dinitro-1,2-benzothiazol-3-one is O=c1[nH]sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c12.
What is the InChIKey of 4,6-dinitro-1,2-benzothiazol-3-one?
The InChIKey is SZSGLTJRGBVOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O5S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)16-8-7/h1-2H,(H,8,11).
What are the key properties of 4,6-dinitro-1,2-benzothiazol-3-one?
4,6-dinitro-1,2-benzothiazol-3-one has a molecular weight of 241.18 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 4266621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).