3-bromo-4-iodo-6-nitro-1-benzothiophene

C8H3BrINO2S — CID 131034011

IUPAC3-bromo-4-iodo-6-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc(I)c2c(Br)csc2c1
InChIInChI=1S/C8H3BrINO2S/c9-5-3-14-7-2-4(11(12)13)1-6(10)8(5)7/h1-3H
InChIKeyINABMBWUOQHUMU-UHFFFAOYSA-N
MW383.99 g/mol
LogP4.18
Rot. Bonds1

About 3-bromo-4-iodo-6-nitro-1-benzothiophene

3-bromo-4-iodo-6-nitro-1-benzothiophene (PubChem CID 131034011) has the molecular formula C8H3BrINO2S and a molecular weight of 383.99 g/mol. Its IUPAC name is 3-bromo-4-iodo-6-nitro-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-4-iodo-6-nitro-1-benzothiophene
PubChem CID131034011
Molecular FormulaC8H3BrINO2S
Molecular Weight383.99 g/mol
Exact Mass382.81
IUPAC Name3-bromo-4-iodo-6-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc(I)c2c(Br)csc2c1
InChIInChI=1S/C8H3BrINO2S/c9-5-3-14-7-2-4(11(12)13)1-6(10)8(5)7/h1-3H
InChIKeyINABMBWUOQHUMU-UHFFFAOYSA-N
XLogP4.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.99
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-chloro-6-nitro-1-benzothiophen-4-amine
CID 130877244
3,4-dibromo-5-nitro-1-benzothiophene
CID 130839670
1-bromo-3-iodo-5-nitro-2-(trifluoromethyl)benzene
CID 171033573
3-iodo-4-nitro-1-benzothiophene-6-thiol
CID 131150656
3,6-diiodo-5-nitro-1-benzothiophene
CID 131191498
(2-bromo-3-iodo-5-nitrophenyl)methanamine
CID 171018681
2,6-diiodo-4-nitrobenzaldehyde
CID 21468410
1-(2-bromo-3-iodo-5-nitrophenyl)ethanone
CID 131364205
1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
2-fluoro-6-iodo-4-nitrophenol
CID 104506154
2-bromo-4-chloro-6-nitro-1,3-benzothiazole
CID 24728965

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-6-nitro-1-benzothiophene?
The IUPAC name of 3-bromo-4-iodo-6-nitro-1-benzothiophene (CID 131034011) is 3-bromo-4-iodo-6-nitro-1-benzothiophene.
What is the SMILES notation for 3-bromo-4-iodo-6-nitro-1-benzothiophene?
The canonical SMILES for 3-bromo-4-iodo-6-nitro-1-benzothiophene is O=[N+]([O-])c1cc(I)c2c(Br)csc2c1.
What is the InChIKey of 3-bromo-4-iodo-6-nitro-1-benzothiophene?
The InChIKey is INABMBWUOQHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrINO2S/c9-5-3-14-7-2-4(11(12)13)1-6(10)8(5)7/h1-3H.
What are the key properties of 3-bromo-4-iodo-6-nitro-1-benzothiophene?
3-bromo-4-iodo-6-nitro-1-benzothiophene has a molecular weight of 383.99 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-6-nitro-1-benzothiophene is sourced from PubChem (CID 131034011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).