5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one

C12H12N2O6S — CID 64867161

IUPAC5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one
SMILESCCC(=O)C(C)N1C(=O)c2cc([N+](=O)[O-])ccc2S1(=O)=O
InChIInChI=1S/C12H12N2O6S/c1-3-10(15)7(2)13-12(16)9-6-8(14(17)18)4-5-11(9)21(13,19)20/h4-7H,3H2,1-2H3
InChIKeyNQJCSHTWPUNBOV-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.11
Rot. Bonds4

About 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one

5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one (PubChem CID 64867161) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one
PubChem CID64867161
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one
SMILESCCC(=O)C(C)N1C(=O)c2cc([N+](=O)[O-])ccc2S1(=O)=O
InChIInChI=1S/C12H12N2O6S/c1-3-10(15)7(2)13-12(16)9-6-8(14(17)18)4-5-11(9)21(13,19)20/h4-7H,3H2,1-2H3
InChIKeyNQJCSHTWPUNBOV-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
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-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 82850585
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one
CID 62388305
sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 24940940
2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
CID 65443021
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
2-(2-fluoro-4-nitrophenyl)pentan-3-one
CID 63549818
2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one
CID 173317255
2,7-dinitrofluoren-9-one;pentanoic acid
CID 174419743
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one?
The IUPAC name of 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one (CID 64867161) is 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one?
The canonical SMILES for 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one is CCC(=O)C(C)N1C(=O)c2cc([N+](=O)[O-])ccc2S1(=O)=O.
What is the InChIKey of 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one?
The InChIKey is NQJCSHTWPUNBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-3-10(15)7(2)13-12(16)9-6-8(14(17)18)4-5-11(9)21(13,19)20/h4-7H,3H2,1-2H3.
What are the key properties of 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one?
5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one has a molecular weight of 312.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 64867161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).