6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one

C13H8N2O5S — CID 627605

IUPAC6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
SMILESO=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C13H8N2O5S/c16-13-11-7-6-10(15(17)18)8-12(11)21(19,20)14(13)9-4-2-1-3-5-9/h1-8H
InChIKeyFASUMANJBDEXRK-UHFFFAOYSA-N
MW304.28 g/mol
LogP1.94
Rot. Bonds2

About 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one

6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one (PubChem CID 627605) has the molecular formula C13H8N2O5S and a molecular weight of 304.28 g/mol. Its IUPAC name is 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
PubChem CID627605
Molecular FormulaC13H8N2O5S
Molecular Weight304.28 g/mol
Exact Mass304.02
IUPAC Name6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
SMILESO=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C13H8N2O5S/c16-13-11-7-6-10(15(17)18)8-12(11)21(19,20)14(13)9-4-2-1-3-5-9/h1-8H
InChIKeyFASUMANJBDEXRK-UHFFFAOYSA-N
XLogP1.94
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one (CID 627605) is 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one is O=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
The InChIKey is FASUMANJBDEXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5S/c16-13-11-7-6-10(15(17)18)8-12(11)21(19,20)14(13)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one has a molecular weight of 304.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 627605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).