2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one

C11H13BrN2O5S — CID 67657602

IUPAC2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one
SMILESO=C1c2cccc([N+](=O)[O-])c2S(O)(O)N1CCCCBr
InChIInChI=1S/C11H13BrN2O5S/c12-6-1-2-7-13-11(15)8-4-3-5-9(14(16)17)10(8)20(13,18)19/h3-5,18-19H,1-2,6-7H2
InChIKeyZWMXBIITWKUYHG-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.25
Rot. Bonds5

About 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one

2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one (PubChem CID 67657602) has the molecular formula C11H13BrN2O5S and a molecular weight of 365.21 g/mol. Its IUPAC name is 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one
PubChem CID67657602
Molecular FormulaC11H13BrN2O5S
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one
SMILESO=C1c2cccc([N+](=O)[O-])c2S(O)(O)N1CCCCBr
InChIInChI=1S/C11H13BrN2O5S/c12-6-1-2-7-13-11(15)8-4-3-5-9(14(16)17)10(8)20(13,18)19/h3-5,18-19H,1-2,6-7H2
InChIKeyZWMXBIITWKUYHG-UHFFFAOYSA-N
XLogP3.25
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.25
H-Bond Donors ≤ 52
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)-1-hydroxy-5-nitro-1-oxido-1,2-benzothiazol-3-one
CID 173317255
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317
1-(5-bromopentyl)-3-nitropyridin-4-one
CID 82992283
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2210518
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one (CID 67657602) is 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one is O=C1c2cccc([N+](=O)[O-])c2S(O)(O)N1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one?
The InChIKey is ZWMXBIITWKUYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5S/c12-6-1-2-7-13-11(15)8-4-3-5-9(14(16)17)10(8)20(13,18)19/h3-5,18-19H,1-2,6-7H2.
What are the key properties of 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one?
2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one has a molecular weight of 365.21 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-1,1-dihydroxy-7-nitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 67657602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).