1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene

C12H7BrN4O4S — CID 158775072

IUPAC1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(Br)c1[N+](=O)[O-].c1ccc2snnc2c1
InChIInChI=1S/C6H3BrN2O4.C6H4N2S/c7-4-2-1-3-5(8(10)11)6(4)9(12)13;1-2-4-6-5(3-1)7-8-9-6/h1-3H;1-4H
InChIKeyIQJHFPLFTNMEAS-UHFFFAOYSA-N
MW383.18 g/mol
LogP3.96
Rot. Bonds2

About 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene

1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene (PubChem CID 158775072) has the molecular formula C12H7BrN4O4S and a molecular weight of 383.18 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene.

Molecular Properties

Compound Name1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene
PubChem CID158775072
Molecular FormulaC12H7BrN4O4S
Molecular Weight383.18 g/mol
Exact Mass381.94
IUPAC Name1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(Br)c1[N+](=O)[O-].c1ccc2snnc2c1
InChIInChI=1S/C6H3BrN2O4.C6H4N2S/c7-4-2-1-3-5(8(10)11)6(4)9(12)13;1-2-4-6-5(3-1)7-8-9-6/h1-3H;1-4H
InChIKeyIQJHFPLFTNMEAS-UHFFFAOYSA-N
XLogP3.96
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dinitro-1,2,3-benzothiadiazole
CID 163857452
1-bromo-2-nitrobenzene
CID 158366116
1,2,3-benzothiadiazole;formamide
CID 158513701
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
1-bromo-2-nitrobenzene;ethane
CID 91072043
hydrazine;1,2,3-trinitrobenzene
CID 174855794
7-bromo-1,2,3-benzothiadiazole
CID 66760521
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
2-(2-bromo-6-nitrophenyl)propan-2-amine
CID 164653573
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
3-bromo-2-nitrobenzenesulfonyl chloride
CID 99771083

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene?
The IUPAC name of 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene (CID 158775072) is 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene.
What is the SMILES notation for 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene?
The canonical SMILES for 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene is O=[N+]([O-])c1cccc(Br)c1[N+](=O)[O-].c1ccc2snnc2c1.
What is the InChIKey of 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene?
The InChIKey is IQJHFPLFTNMEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O4.C6H4N2S/c7-4-2-1-3-5(8(10)11)6(4)9(12)13;1-2-4-6-5(3-1)7-8-9-6/h1-3H;1-4H.
What are the key properties of 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene?
1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene has a molecular weight of 383.18 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene is sourced from PubChem (CID 158775072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).