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

C8H4N2O3S — CID 141446794

IUPAC2-nitro-1,3-benzothiazin-4-one
SMILESO=c1nc([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C8H4N2O3S/c11-7-5-3-1-2-4-6(5)14-8(9-7)10(12)13/h1-4H
InChIKeyDOUZRAVSBZETNL-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.56
Rot. Bonds1

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

2-nitro-1,3-benzothiazin-4-one (PubChem CID 141446794) has the molecular formula C8H4N2O3S and a molecular weight of 208.20 g/mol. Its IUPAC name is 2-nitro-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-nitro-1,3-benzothiazin-4-one
PubChem CID141446794
Molecular FormulaC8H4N2O3S
Molecular Weight208.20 g/mol
Exact Mass207.99
IUPAC Name2-nitro-1,3-benzothiazin-4-one
SMILESO=c1nc([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C8H4N2O3S/c11-7-5-3-1-2-4-6(5)14-8(9-7)10(12)13/h1-4H
InChIKeyDOUZRAVSBZETNL-UHFFFAOYSA-N
XLogP1.56
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-methyl-2-nitro-1,3-benzothiazole
CID 119093125
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CID 6194010
(E)-3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194014
2-ethoxy-1,3-benzothiazin-4-one
CID 142730051
2-nitrothioxanthen-9-one
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3-nitro-1-benzothiophene-2-carbaldehyde
CID 11074576
N-methyl-2-nitro-1-benzothiophen-3-amine
CID 14868509
2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazin-4-one
CID 58610099
2-anthracen-2-yl-1,3-benzothiazin-4-one
CID 71426550
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one
CID 6043126

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,3-benzothiazin-4-one?
The IUPAC name of 2-nitro-1,3-benzothiazin-4-one (CID 141446794) is 2-nitro-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-nitro-1,3-benzothiazin-4-one?
The canonical SMILES for 2-nitro-1,3-benzothiazin-4-one is O=c1nc([N+](=O)[O-])sc2ccccc12.
What is the InChIKey of 2-nitro-1,3-benzothiazin-4-one?
The InChIKey is DOUZRAVSBZETNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O3S/c11-7-5-3-1-2-4-6(5)14-8(9-7)10(12)13/h1-4H.
What are the key properties of 2-nitro-1,3-benzothiazin-4-one?
2-nitro-1,3-benzothiazin-4-one has a molecular weight of 208.20 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,3-benzothiazin-4-one is sourced from PubChem (CID 141446794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).