3,4-dibromo-5-nitro-1-benzothiophene

C8H3Br2NO2S — CID 130839670

IUPAC3,4-dibromo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc2scc(Br)c2c1Br
InChIInChI=1S/C8H3Br2NO2S/c9-4-3-14-6-2-1-5(11(12)13)8(10)7(4)6/h1-3H
InChIKeyJECOKCPPWLJPAH-UHFFFAOYSA-N
MW336.99 g/mol
LogP4.33
Rot. Bonds1

About 3,4-dibromo-5-nitro-1-benzothiophene

3,4-dibromo-5-nitro-1-benzothiophene (PubChem CID 130839670) has the molecular formula C8H3Br2NO2S and a molecular weight of 336.99 g/mol. Its IUPAC name is 3,4-dibromo-5-nitro-1-benzothiophene.

Molecular Properties

Compound Name3,4-dibromo-5-nitro-1-benzothiophene
PubChem CID130839670
Molecular FormulaC8H3Br2NO2S
Molecular Weight336.99 g/mol
Exact Mass334.83
IUPAC Name3,4-dibromo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc2scc(Br)c2c1Br
InChIInChI=1S/C8H3Br2NO2S/c9-4-3-14-6-2-1-5(11(12)13)8(10)7(4)6/h1-3H
InChIKeyJECOKCPPWLJPAH-UHFFFAOYSA-N
XLogP4.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.99
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-bromo-6-methyl-4-nitro-1-benzothiophene
CID 130805692
3-methyl-5-nitro-1-benzothiophene-4-thiol
CID 131219022
3-chloro-5-nitro-1-benzothiophen-4-ol
CID 91756096
3-bromo-4-iodo-6-nitro-1-benzothiophene
CID 131034011
7-bromo-4-nitro-1-benzothiophen-3-amine
CID 130961060
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
4-bromo-3-iodo-1-methyl-5-nitroindazole
CID 139413975
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
3-bromo-4-nitrothiophene-2-carboxylic acid
CID 82382426
2-bromo-6-fluoro-3-nitrophenol
CID 119015559
1-bromo-2-nitrobenzene
CID 158366116
2-bromo-4-methyl-5-nitro-1,3-benzothiazole
CID 54200701

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-nitro-1-benzothiophene?
The IUPAC name of 3,4-dibromo-5-nitro-1-benzothiophene (CID 130839670) is 3,4-dibromo-5-nitro-1-benzothiophene.
What is the SMILES notation for 3,4-dibromo-5-nitro-1-benzothiophene?
The canonical SMILES for 3,4-dibromo-5-nitro-1-benzothiophene is O=[N+]([O-])c1ccc2scc(Br)c2c1Br.
What is the InChIKey of 3,4-dibromo-5-nitro-1-benzothiophene?
The InChIKey is JECOKCPPWLJPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br2NO2S/c9-4-3-14-6-2-1-5(11(12)13)8(10)7(4)6/h1-3H.
What are the key properties of 3,4-dibromo-5-nitro-1-benzothiophene?
3,4-dibromo-5-nitro-1-benzothiophene has a molecular weight of 336.99 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-nitro-1-benzothiophene is sourced from PubChem (CID 130839670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).