2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one

C11H12BrN2O5S- — CID 173317255

IUPAC2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2S([O-])(O)N1CCCCBr
InChIInChI=1S/C11H13BrN2O5S/c12-5-1-2-6-13-11(15)9-7-8(14(16)17)3-4-10(9)20(13,18)19/h3-4,7,18-19H,1-2,5-6H2/p-1
InChIKeyJUMVZIHVJZEDHV-UHFFFAOYSA-M
MW364.20 g/mol
LogP2.91
Rot. Bonds5

About 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one

2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one (PubChem CID 173317255) has the molecular formula C11H12BrN2O5S- and a molecular weight of 364.20 g/mol. Its IUPAC name is 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one
PubChem CID173317255
Molecular FormulaC11H12BrN2O5S-
Molecular Weight364.20 g/mol
Exact Mass362.97
IUPAC Name2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2S([O-])(O)N1CCCCBr
InChIInChI=1S/C11H13BrN2O5S/c12-5-1-2-6-13-11(15)9-7-8(14(16)17)3-4-10(9)20(13,18)19/h3-4,7,18-19H,1-2,5-6H2/p-1
InChIKeyJUMVZIHVJZEDHV-UHFFFAOYSA-M
XLogP2.91
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one
CID 67657602
2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 82850585
5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one
CID 62388305
2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
CID 15939488
5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one
CID 64867161
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
5-bromo-N-(2-bromo-5-nitrophenyl)pentanamide
CID 114014927
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one (CID 173317255) is 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one is O=C1c2cc([N+](=O)[O-])ccc2S([O-])(O)N1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one?
The InChIKey is JUMVZIHVJZEDHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13BrN2O5S/c12-5-1-2-6-13-11(15)9-7-8(14(16)17)3-4-10(9)20(13,18)19/h3-4,7,18-19H,1-2,5-6H2/p-1.
What are the key properties of 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one?
2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one has a molecular weight of 364.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one is sourced from PubChem (CID 173317255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).