5-bromo-2-(4-nitrophenyl)-1-benzothiophene

C14H8BrNO2S — CID 19261617

IUPAC5-bromo-2-(4-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(-c2cc3cc(Br)ccc3s2)cc1
InChIInChI=1S/C14H8BrNO2S/c15-11-3-6-13-10(7-11)8-14(19-13)9-1-4-12(5-2-9)16(17)18/h1-8H
InChIKeyFCWTWEAGXGOVJF-UHFFFAOYSA-N
MW334.19 g/mol
LogP5.24
Rot. Bonds2

About 5-bromo-2-(4-nitrophenyl)-1-benzothiophene

5-bromo-2-(4-nitrophenyl)-1-benzothiophene (PubChem CID 19261617) has the molecular formula C14H8BrNO2S and a molecular weight of 334.19 g/mol. Its IUPAC name is 5-bromo-2-(4-nitrophenyl)-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-2-(4-nitrophenyl)-1-benzothiophene
PubChem CID19261617
Molecular FormulaC14H8BrNO2S
Molecular Weight334.19 g/mol
Exact Mass332.95
IUPAC Name5-bromo-2-(4-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(-c2cc3cc(Br)ccc3s2)cc1
InChIInChI=1S/C14H8BrNO2S/c15-11-3-6-13-10(7-11)8-14(19-13)9-1-4-12(5-2-9)16(17)18/h1-8H
InChIKeyFCWTWEAGXGOVJF-UHFFFAOYSA-N
XLogP5.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.19
LogP ≤ 55.24
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 5-bromo-2-(4-nitrophenyl)-1-benzothiophene?
The IUPAC name of 5-bromo-2-(4-nitrophenyl)-1-benzothiophene (CID 19261617) is 5-bromo-2-(4-nitrophenyl)-1-benzothiophene.
What is the SMILES notation for 5-bromo-2-(4-nitrophenyl)-1-benzothiophene?
The canonical SMILES for 5-bromo-2-(4-nitrophenyl)-1-benzothiophene is O=[N+]([O-])c1ccc(-c2cc3cc(Br)ccc3s2)cc1.
What is the InChIKey of 5-bromo-2-(4-nitrophenyl)-1-benzothiophene?
The InChIKey is FCWTWEAGXGOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2S/c15-11-3-6-13-10(7-11)8-14(19-13)9-1-4-12(5-2-9)16(17)18/h1-8H.
What are the key properties of 5-bromo-2-(4-nitrophenyl)-1-benzothiophene?
5-bromo-2-(4-nitrophenyl)-1-benzothiophene has a molecular weight of 334.19 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-nitrophenyl)-1-benzothiophene is sourced from PubChem (CID 19261617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).