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

C8H5N3O6S — CID 5375353

IUPAC2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C8H5N3O6S/c1-9-8(12)7-5(11(15)16)2-4(10(13)14)3-6(7)18(9)17/h2-3H,1H3
InChIKeyQQTWFVJZLUIUSF-UHFFFAOYSA-N
MW271.21 g/mol
LogP0.61
Rot. Bonds2

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

2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one (PubChem CID 5375353) has the molecular formula C8H5N3O6S and a molecular weight of 271.21 g/mol. Its IUPAC name is 2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one
PubChem CID5375353
Molecular FormulaC8H5N3O6S
Molecular Weight271.21 g/mol
Exact Mass270.99
IUPAC Name2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C8H5N3O6S/c1-9-8(12)7-5(11(15)16)2-4(10(13)14)3-6(7)18(9)17/h2-3H,1H3
InChIKeyQQTWFVJZLUIUSF-UHFFFAOYSA-N
XLogP0.61
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 50.61
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 2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one (CID 5375353) is 2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one is CN1C(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S1=O.
What is the InChIKey of 2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is QQTWFVJZLUIUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O6S/c1-9-8(12)7-5(11(15)16)2-4(10(13)14)3-6(7)18(9)17/h2-3H,1H3.
What are the key properties of 2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 271.21 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-dinitro-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 5375353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).