4,7-dibromo-5-nitro-1,2-benzothiazole

C7H2Br2N2O2S — CID 175147616

IUPAC4,7-dibromo-5-nitro-1,2-benzothiazole
SMILESO=[N+]([O-])c1cc(Br)c2sncc2c1Br
InChIInChI=1S/C7H2Br2N2O2S/c8-4-1-5(11(12)13)6(9)3-2-10-14-7(3)4/h1-2H
InChIKeyIBLFKTICVZOZOV-UHFFFAOYSA-N
MW337.98 g/mol
LogP3.73
Rot. Bonds1

About 4,7-dibromo-5-nitro-1,2-benzothiazole

4,7-dibromo-5-nitro-1,2-benzothiazole (PubChem CID 175147616) has the molecular formula C7H2Br2N2O2S and a molecular weight of 337.98 g/mol. Its IUPAC name is 4,7-dibromo-5-nitro-1,2-benzothiazole.

Molecular Properties

Compound Name4,7-dibromo-5-nitro-1,2-benzothiazole
PubChem CID175147616
Molecular FormulaC7H2Br2N2O2S
Molecular Weight337.98 g/mol
Exact Mass335.82
IUPAC Name4,7-dibromo-5-nitro-1,2-benzothiazole
SMILESO=[N+]([O-])c1cc(Br)c2sncc2c1Br
InChIInChI=1S/C7H2Br2N2O2S/c8-4-1-5(11(12)13)6(9)3-2-10-14-7(3)4/h1-2H
InChIKeyIBLFKTICVZOZOV-UHFFFAOYSA-N
XLogP3.73
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.98
LogP ≤ 53.73
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

1-bromo-2,4,5-trinitrobenzene
CID 13333986
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
7-bromo-3-nitro-1-benzothiophen-5-amine
CID 131053363
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
2-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
4-bromo-7-fluoro-6-nitro-1-benzothiophene
CID 131215392
CID 147213076
CID 147213076
2,4-dibromo-7-nitro-1-benzothiophene
CID 130826552
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
5-bromo-2-(difluoromethyl)-6-fluoro-3-nitropyridine
CID 130109443
5-bromo-8-methyl-6-nitroquinoline
CID 11207866

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5-nitro-1,2-benzothiazole?
The IUPAC name of 4,7-dibromo-5-nitro-1,2-benzothiazole (CID 175147616) is 4,7-dibromo-5-nitro-1,2-benzothiazole.
What is the SMILES notation for 4,7-dibromo-5-nitro-1,2-benzothiazole?
The canonical SMILES for 4,7-dibromo-5-nitro-1,2-benzothiazole is O=[N+]([O-])c1cc(Br)c2sncc2c1Br.
What is the InChIKey of 4,7-dibromo-5-nitro-1,2-benzothiazole?
The InChIKey is IBLFKTICVZOZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2N2O2S/c8-4-1-5(11(12)13)6(9)3-2-10-14-7(3)4/h1-2H.
What are the key properties of 4,7-dibromo-5-nitro-1,2-benzothiazole?
4,7-dibromo-5-nitro-1,2-benzothiazole has a molecular weight of 337.98 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5-nitro-1,2-benzothiazole is sourced from PubChem (CID 175147616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).