6-nitro-1-oxo-1,2-benzothiazol-3-one

C7H4N2O4S — CID 5374074

IUPAC6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C7H4N2O4S/c10-7-5-2-1-4(9(11)12)3-6(5)14(13)8-7/h1-3H,(H,8,10)
InChIKeyUNUPZDHGBOSWPV-UHFFFAOYSA-N
MW212.19 g/mol
LogP0.36
Rot. Bonds1

About 6-nitro-1-oxo-1,2-benzothiazol-3-one

6-nitro-1-oxo-1,2-benzothiazol-3-one (PubChem CID 5374074) has the molecular formula C7H4N2O4S and a molecular weight of 212.19 g/mol. Its IUPAC name is 6-nitro-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-nitro-1-oxo-1,2-benzothiazol-3-one
PubChem CID5374074
Molecular FormulaC7H4N2O4S
Molecular Weight212.19 g/mol
Exact Mass211.99
IUPAC Name6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C7H4N2O4S/c10-7-5-2-1-4(9(11)12)3-6(5)14(13)8-7/h1-3H,(H,8,10)
InChIKeyUNUPZDHGBOSWPV-UHFFFAOYSA-N
XLogP0.36
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-nitro-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-nitro-1-oxo-1,2-benzothiazol-3-one (CID 5374074) is 6-nitro-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-nitro-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-nitro-1-oxo-1,2-benzothiazol-3-one is O=C1NS(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is UNUPZDHGBOSWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O4S/c10-7-5-2-1-4(9(11)12)3-6(5)14(13)8-7/h1-3H,(H,8,10).
What are the key properties of 6-nitro-1-oxo-1,2-benzothiazol-3-one?
6-nitro-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 212.19 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 5374074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).