2-bromo-7-fluoro-3-nitro-1-benzothiophene

C8H3BrFNO2S — CID 130803637

IUPAC2-bromo-7-fluoro-3-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1c(Br)sc2c(F)cccc12
InChIInChI=1S/C8H3BrFNO2S/c9-8-6(11(12)13)4-2-1-3-5(10)7(4)14-8/h1-3H
InChIKeyKRLSXLIMMKNCMW-UHFFFAOYSA-N
MW276.09 g/mol
LogP3.71
Rot. Bonds1

About 2-bromo-7-fluoro-3-nitro-1-benzothiophene

2-bromo-7-fluoro-3-nitro-1-benzothiophene (PubChem CID 130803637) has the molecular formula C8H3BrFNO2S and a molecular weight of 276.09 g/mol. Its IUPAC name is 2-bromo-7-fluoro-3-nitro-1-benzothiophene.

Molecular Properties

Compound Name2-bromo-7-fluoro-3-nitro-1-benzothiophene
PubChem CID130803637
Molecular FormulaC8H3BrFNO2S
Molecular Weight276.09 g/mol
Exact Mass274.91
IUPAC Name2-bromo-7-fluoro-3-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1c(Br)sc2c(F)cccc12
InChIInChI=1S/C8H3BrFNO2S/c9-8-6(11(12)13)4-2-1-3-5(10)7(4)14-8/h1-3H
InChIKeyKRLSXLIMMKNCMW-UHFFFAOYSA-N
XLogP3.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 53.71
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

7-fluoro-3-nitro-1-benzothiophen-2-ol
CID 131196131
2-bromo-7-fluoro-3-methyl-1-benzothiophene
CID 131080274
7-bromo-3-nitro-1-benzothiophen-2-amine
CID 130803429
N,3-difluoro-2-nitroaniline
CID 87619715
3-nitro-7-sulfanyl-1-benzothiophen-2-ol
CID 130854646
(3-fluoro-2-nitrophenyl)methanol
CID 57368636
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
CID 155047884
7-iodo-2-methyl-3-nitro-1-benzothiophene
CID 130805542
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
CID 107637212
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
9-bromo-10-nitrophenanthrene
CID 5166828

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-fluoro-3-nitro-1-benzothiophene?
The IUPAC name of 2-bromo-7-fluoro-3-nitro-1-benzothiophene (CID 130803637) is 2-bromo-7-fluoro-3-nitro-1-benzothiophene.
What is the SMILES notation for 2-bromo-7-fluoro-3-nitro-1-benzothiophene?
The canonical SMILES for 2-bromo-7-fluoro-3-nitro-1-benzothiophene is O=[N+]([O-])c1c(Br)sc2c(F)cccc12.
What is the InChIKey of 2-bromo-7-fluoro-3-nitro-1-benzothiophene?
The InChIKey is KRLSXLIMMKNCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrFNO2S/c9-8-6(11(12)13)4-2-1-3-5(10)7(4)14-8/h1-3H.
What are the key properties of 2-bromo-7-fluoro-3-nitro-1-benzothiophene?
2-bromo-7-fluoro-3-nitro-1-benzothiophene has a molecular weight of 276.09 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-fluoro-3-nitro-1-benzothiophene is sourced from PubChem (CID 130803637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).