6-bromo-1,3-benzothiazole;nitrobenzene

C13H9BrN2O2S — CID 160916234

IUPAC6-bromo-1,3-benzothiazole;nitrobenzene
SMILESBrc1ccc2ncsc2c1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C7H4BrNS.C6H5NO2/c8-5-1-2-6-7(3-5)10-4-9-6;8-7(9)6-4-2-1-3-5-6/h1-4H;1-5H
InChIKeySRLAITWKRFGPQG-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.65
Rot. Bonds1

About 6-bromo-1,3-benzothiazole;nitrobenzene

6-bromo-1,3-benzothiazole;nitrobenzene (PubChem CID 160916234) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazole;nitrobenzene.

Molecular Properties

Compound Name6-bromo-1,3-benzothiazole;nitrobenzene
PubChem CID160916234
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name6-bromo-1,3-benzothiazole;nitrobenzene
SMILESBrc1ccc2ncsc2c1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C7H4BrNS.C6H5NO2/c8-5-1-2-6-7(3-5)10-4-9-6;8-7(9)6-4-2-1-3-5-6/h1-4H;1-5H
InChIKeySRLAITWKRFGPQG-UHFFFAOYSA-N
XLogP4.65
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-bromo-1,3-benzothiazole;hydrazine
CID 174420817
N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
N-(2-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840854
6-bromo-1,3-benzothiazole;5-iodo-1,3-benzothiazole
CID 19006768
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
CID 59671611
benzene;iron;nitrobenzene
CID 174446919
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840865
N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107804837

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-benzothiazole;nitrobenzene?
The IUPAC name of 6-bromo-1,3-benzothiazole;nitrobenzene (CID 160916234) is 6-bromo-1,3-benzothiazole;nitrobenzene.
What is the SMILES notation for 6-bromo-1,3-benzothiazole;nitrobenzene?
The canonical SMILES for 6-bromo-1,3-benzothiazole;nitrobenzene is Brc1ccc2ncsc2c1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of 6-bromo-1,3-benzothiazole;nitrobenzene?
The InChIKey is SRLAITWKRFGPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNS.C6H5NO2/c8-5-1-2-6-7(3-5)10-4-9-6;8-7(9)6-4-2-1-3-5-6/h1-4H;1-5H.
What are the key properties of 6-bromo-1,3-benzothiazole;nitrobenzene?
6-bromo-1,3-benzothiazole;nitrobenzene has a molecular weight of 337.20 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-benzothiazole;nitrobenzene is sourced from PubChem (CID 160916234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).