N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine

C8H7BrN2OS — CID 82623697

IUPACN-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine
SMILESONCc1nsc2ccc(Br)cc12
InChIInChI=1S/C8H7BrN2OS/c9-5-1-2-8-6(3-5)7(4-10-12)11-13-8/h1-3,10,12H,4H2
InChIKeyNEHGRCMHRRPICJ-UHFFFAOYSA-N
MW259.13 g/mol
LogP2.54
Rot. Bonds2

About N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine

N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine (PubChem CID 82623697) has the molecular formula C8H7BrN2OS and a molecular weight of 259.13 g/mol. Its IUPAC name is N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine
PubChem CID82623697
Molecular FormulaC8H7BrN2OS
Molecular Weight259.13 g/mol
Exact Mass257.95
IUPAC NameN-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine
SMILESONCc1nsc2ccc(Br)cc12
InChIInChI=1S/C8H7BrN2OS/c9-5-1-2-8-6(3-5)7(4-10-12)11-13-8/h1-3,10,12H,4H2
InChIKeyNEHGRCMHRRPICJ-UHFFFAOYSA-N
XLogP2.54
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-methyl-1,2-benzisothiazole
CID 821831
Benzo[d]isothiazol-3-ylmethanamine
CID 12607096
5-Bromo-3-(fluoromethyl)-1,2-benzothiazole
CID 84705519
7-Bromo-3-(fluoromethyl)-1,2-benzothiazole
CID 84705521
5-Bromo-3-(1-fluoroethyl)-1,2-benzothiazole
CID 84710058
5-Bromo-3-(difluoromethyl)-1,2-benzothiazole
CID 84711141
5-Bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole
CID 84713821
5-Bromo-3-(1,1-difluoroethyl)-1,2-benzothiazole
CID 84714719
1-(6-Bromo-7-fluoro-1,2-benzothiazol-3-yl)methanamine
CID 165480748
1-(6-Bromo-5-fluoro-1,2-benzothiazol-3-yl)methanamine
CID 165749891
1-(5-Bromo-6-fluoro-1,2-benzothiazol-3-yl)methanamine
CID 165795012
1-(6-Bromo-4-fluoro-1,2-benzothiazol-3-yl)methanamine
CID 165954231

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine?
The IUPAC name of N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine (CID 82623697) is N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine is ONCc1nsc2ccc(Br)cc12.
What is the InChIKey of N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine?
The InChIKey is NEHGRCMHRRPICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2OS/c9-5-1-2-8-6(3-5)7(4-10-12)11-13-8/h1-3,10,12H,4H2.
What are the key properties of N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine?
N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine has a molecular weight of 259.13 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1,2-benzothiazol-3-yl)methyl]hydroxylamine is sourced from PubChem (CID 82623697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).