2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one

C12H12N2O6S — CID 79381510

IUPAC2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O
InChIInChI=1S/C12H12N2O6S/c1-7(2)10(15)6-13-12(16)9-4-3-8(14(17)18)5-11(9)21(13,19)20/h3-5,7H,6H2,1-2H3
InChIKeyJQTXSYOMPUYZLJ-UHFFFAOYSA-N
MW312.30 g/mol
LogP0.96
Rot. Bonds4

About 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one

2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 79381510) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID79381510
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O
InChIInChI=1S/C12H12N2O6S/c1-7(2)10(15)6-13-12(16)9-4-3-8(14(17)18)5-11(9)21(13,19)20/h3-5,7H,6H2,1-2H3
InChIKeyJQTXSYOMPUYZLJ-UHFFFAOYSA-N
XLogP0.96
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 103072296
2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
CID 65443021
5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one
CID 64867161
N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 122186716
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348
5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one
CID 62388305
2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 82850585
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
[2-(3-methyl-2-oxobutyl)-5-nitrophenyl]boronic acid
CID 149395770
sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 24940940

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one (CID 79381510) is 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one is CC(C)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O.
What is the InChIKey of 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JQTXSYOMPUYZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-7(2)10(15)6-13-12(16)9-4-3-8(14(17)18)5-11(9)21(13,19)20/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 312.30 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 79381510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).