4-bromo-1-benzothiophene-2-carbonitrile

C9H4BrNS — CID 56773829

IUPAC4-bromo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(Br)cccc2s1
InChIInChI=1S/C9H4BrNS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4H
InChIKeyHPAHLXFGKIUPEF-UHFFFAOYSA-N
MW238.11 g/mol
LogP3.54
Rot. Bonds

About 4-bromo-1-benzothiophene-2-carbonitrile

4-bromo-1-benzothiophene-2-carbonitrile (PubChem CID 56773829) has the molecular formula C9H4BrNS and a molecular weight of 238.11 g/mol. Its IUPAC name is 4-bromo-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-benzothiophene-2-carbonitrile
PubChem CID56773829
Molecular FormulaC9H4BrNS
Molecular Weight238.11 g/mol
Exact Mass236.92
IUPAC Name4-bromo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(Br)cccc2s1
InChIInChI=1S/C9H4BrNS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4H
InChIKeyHPAHLXFGKIUPEF-UHFFFAOYSA-N
XLogP3.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-benzothiophene-2-carbonitrile?
The IUPAC name of 4-bromo-1-benzothiophene-2-carbonitrile (CID 56773829) is 4-bromo-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 4-bromo-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 4-bromo-1-benzothiophene-2-carbonitrile is N#Cc1cc2c(Br)cccc2s1.
What is the InChIKey of 4-bromo-1-benzothiophene-2-carbonitrile?
The InChIKey is HPAHLXFGKIUPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4H.
What are the key properties of 4-bromo-1-benzothiophene-2-carbonitrile?
4-bromo-1-benzothiophene-2-carbonitrile has a molecular weight of 238.11 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 56773829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).