2-nitro-4H-1,4-benzothiazin-3-one

C8H6N2O3S — CID 141103329

IUPAC2-nitro-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3S/c11-7-8(10(12)13)14-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,11)
InChIKeyKWJCZXXHNBQLOW-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.33
Rot. Bonds1

About 2-nitro-4H-1,4-benzothiazin-3-one

2-nitro-4H-1,4-benzothiazin-3-one (PubChem CID 141103329) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-nitro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-nitro-4H-1,4-benzothiazin-3-one
PubChem CID141103329
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name2-nitro-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2SC1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3S/c11-7-8(10(12)13)14-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,11)
InChIKeyKWJCZXXHNBQLOW-UHFFFAOYSA-N
XLogP1.33
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.33
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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Related Compounds

2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
(3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid
CID 174507583
2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
CID 78429784
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one
CID 2470520
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
(2R)-2-[(1R)-2-oxocyclopentyl]-4H-1,4-benzothiazin-3-one
CID 2443133
(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10799894
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9212667
(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10910414

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-nitro-4H-1,4-benzothiazin-3-one (CID 141103329) is 2-nitro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-nitro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-nitro-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2SC1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4H-1,4-benzothiazin-3-one?
The InChIKey is KWJCZXXHNBQLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c11-7-8(10(12)13)14-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,11).
What are the key properties of 2-nitro-4H-1,4-benzothiazin-3-one?
2-nitro-4H-1,4-benzothiazin-3-one has a molecular weight of 210.21 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 141103329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).