7-chloro-6-nitro-4H-1,4-benzothiazin-3-one

C8H5ClN2O3S — CID 129284338

IUPAC7-chloro-6-nitro-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(Cl)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C8H5ClN2O3S/c9-4-1-7-5(2-6(4)11(13)14)10-8(12)3-15-7/h1-2H,3H2,(H,10,12)
InChIKeyKYOJBTDMLZBQQW-UHFFFAOYSA-N
MW244.66 g/mol
LogP2.29
Rot. Bonds1

About 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one

7-chloro-6-nitro-4H-1,4-benzothiazin-3-one (PubChem CID 129284338) has the molecular formula C8H5ClN2O3S and a molecular weight of 244.66 g/mol. Its IUPAC name is 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-chloro-6-nitro-4H-1,4-benzothiazin-3-one
PubChem CID129284338
Molecular FormulaC8H5ClN2O3S
Molecular Weight244.66 g/mol
Exact Mass243.97
IUPAC Name7-chloro-6-nitro-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(Cl)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C8H5ClN2O3S/c9-4-1-7-5(2-6(4)11(13)14)10-8(12)3-15-7/h1-2H,3H2,(H,10,12)
InChIKeyKYOJBTDMLZBQQW-UHFFFAOYSA-N
XLogP2.29
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 52.29
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

5-chloro-6-nitro-1,3-dihydroindol-2-one
CID 141362608
2-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 35874973
5-chloro-6-nitro-2,3-dihydro-1H-indole
CID 126455496
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074925
5-chloro-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 14566226
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
6-[1-(2-chlorophenyl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43226997
(2Z)-2-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135585370
(2Z)-2-[(E)-[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135699642
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one (CID 129284338) is 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one is O=C1CSc2cc(Cl)c([N+](=O)[O-])cc2N1.
What is the InChIKey of 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one?
The InChIKey is KYOJBTDMLZBQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3S/c9-4-1-7-5(2-6(4)11(13)14)10-8(12)3-15-7/h1-2H,3H2,(H,10,12).
What are the key properties of 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one?
7-chloro-6-nitro-4H-1,4-benzothiazin-3-one has a molecular weight of 244.66 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-nitro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 129284338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).