3-bromo-5-nitro-1-benzothiophene

C8H4BrNO2S — CID 16639697

IUPAC3-bromo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc2scc(Br)c2c1
InChIInChI=1S/C8H4BrNO2S/c9-7-4-13-8-2-1-5(10(11)12)3-6(7)8/h1-4H
InChIKeyGGRNMFMKEKDBNE-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.57
Rot. Bonds1

About 3-bromo-5-nitro-1-benzothiophene

3-bromo-5-nitro-1-benzothiophene (PubChem CID 16639697) has the molecular formula C8H4BrNO2S and a molecular weight of 258.10 g/mol. Its IUPAC name is 3-bromo-5-nitro-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-5-nitro-1-benzothiophene
PubChem CID16639697
Molecular FormulaC8H4BrNO2S
Molecular Weight258.10 g/mol
Exact Mass256.91
IUPAC Name3-bromo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc2scc(Br)c2c1
InChIInChI=1S/C8H4BrNO2S/c9-7-4-13-8-2-1-5(10(11)12)3-6(7)8/h1-4H
InChIKeyGGRNMFMKEKDBNE-UHFFFAOYSA-N
XLogP3.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-1-benzothiophene?
The IUPAC name of 3-bromo-5-nitro-1-benzothiophene (CID 16639697) is 3-bromo-5-nitro-1-benzothiophene.
What is the SMILES notation for 3-bromo-5-nitro-1-benzothiophene?
The canonical SMILES for 3-bromo-5-nitro-1-benzothiophene is O=[N+]([O-])c1ccc2scc(Br)c2c1.
What is the InChIKey of 3-bromo-5-nitro-1-benzothiophene?
The InChIKey is GGRNMFMKEKDBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2S/c9-7-4-13-8-2-1-5(10(11)12)3-6(7)8/h1-4H.
What are the key properties of 3-bromo-5-nitro-1-benzothiophene?
3-bromo-5-nitro-1-benzothiophene has a molecular weight of 258.10 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-1-benzothiophene is sourced from PubChem (CID 16639697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).