2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile

C8H2BrN3O2S — CID 131621426

IUPAC2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile
SMILESN#Cc1cc2nc(Br)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C8H2BrN3O2S/c9-8-11-5-1-4(3-10)6(12(13)14)2-7(5)15-8/h1-2H
InChIKeyOQWZEMXLGUTBPN-UHFFFAOYSA-N
MW284.09 g/mol
LogP2.84
Rot. Bonds1

About 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile

2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile (PubChem CID 131621426) has the molecular formula C8H2BrN3O2S and a molecular weight of 284.09 g/mol. Its IUPAC name is 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile.

Molecular Properties

Compound Name2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile
PubChem CID131621426
Molecular FormulaC8H2BrN3O2S
Molecular Weight284.09 g/mol
Exact Mass282.91
IUPAC Name2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile
SMILESN#Cc1cc2nc(Br)sc2cc1[N+](=O)[O-]
InChIInChI=1S/C8H2BrN3O2S/c9-8-11-5-1-4(3-10)6(12(13)14)2-7(5)15-8/h1-2H
InChIKeyOQWZEMXLGUTBPN-UHFFFAOYSA-N
XLogP2.84
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4,5-dibromo-2-nitrobenzonitrile
CID 165358777
2-bromo-5-nitropyridine-4-carbonitrile
CID 119024945
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
CID 171014883
6-nitro-1H-indazole-5-carbonitrile
CID 76846367
3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile
CID 43450387
2-bromo-6-nitropyridine-3-carbonitrile
CID 118990740
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile
CID 118217269
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 140896354
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile?
The IUPAC name of 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile (CID 131621426) is 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile.
What is the SMILES notation for 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile?
The canonical SMILES for 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile is N#Cc1cc2nc(Br)sc2cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile?
The InChIKey is OQWZEMXLGUTBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrN3O2S/c9-8-11-5-1-4(3-10)6(12(13)14)2-7(5)15-8/h1-2H.
What are the key properties of 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile?
2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile has a molecular weight of 284.09 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile is sourced from PubChem (CID 131621426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).