2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile

C10H6BrNOS — CID 130826649

IUPAC2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cc(O)cc2cc(CBr)sc12
InChIInChI=1S/C10H6BrNOS/c11-4-9-3-6-1-8(13)2-7(5-12)10(6)14-9/h1-3,13H,4H2
InChIKeyHIQNQJJREGPYDU-UHFFFAOYSA-N
MW268.14 g/mol
LogP3.37
Rot. Bonds1

About 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile

2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile (PubChem CID 130826649) has the molecular formula C10H6BrNOS and a molecular weight of 268.14 g/mol. Its IUPAC name is 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile
PubChem CID130826649
Molecular FormulaC10H6BrNOS
Molecular Weight268.14 g/mol
Exact Mass266.94
IUPAC Name2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cc(O)cc2cc(CBr)sc12
InChIInChI=1S/C10H6BrNOS/c11-4-9-3-6-1-8(13)2-7(5-12)10(6)14-9/h1-3,13H,4H2
InChIKeyHIQNQJJREGPYDU-UHFFFAOYSA-N
XLogP3.37
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile
CID 131034293
2-ethyl-5-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130898665
2-(bromomethyl)-7-chloro-5-ethyl-1-benzothiophene
CID 131122564
2-(hydroxymethyl)-7-methyl-1-benzothiophen-5-ol
CID 130805249
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516
5-bromo-2-(bromomethyl)-7-ethyl-1-benzothiophene
CID 131214219
2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine
CID 131053468
2-(bromomethyl)-5-methoxy-7-methyl-1-benzothiophene
CID 130805587
2-(bromomethyl)-5-ethyl-7-fluoro-1-benzothiophene
CID 130985210
4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130792551
7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130816528
2-ethyl-6-hydroxy-1-benzothiophene-5-carbonitrile
CID 130877320

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile?
The IUPAC name of 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile (CID 130826649) is 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile is N#Cc1cc(O)cc2cc(CBr)sc12.
What is the InChIKey of 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile?
The InChIKey is HIQNQJJREGPYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNOS/c11-4-9-3-6-1-8(13)2-7(5-12)10(6)14-9/h1-3,13H,4H2.
What are the key properties of 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile?
2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile has a molecular weight of 268.14 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130826649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).