3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile

C9H4BrNOS — CID 130901214

IUPAC3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(O)c2c(Br)csc2c1
InChIInChI=1S/C9H4BrNOS/c10-6-4-13-8-2-5(3-11)1-7(12)9(6)8/h1-2,4,12H
InChIKeyRQQUTKWEBGTARB-UHFFFAOYSA-N
MW254.11 g/mol
LogP3.24
Rot. Bonds

About 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile

3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile (PubChem CID 130901214) has the molecular formula C9H4BrNOS and a molecular weight of 254.11 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile
PubChem CID130901214
Molecular FormulaC9H4BrNOS
Molecular Weight254.11 g/mol
Exact Mass252.92
IUPAC Name3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(O)c2c(Br)csc2c1
InChIInChI=1S/C9H4BrNOS/c10-6-4-13-8-2-5(3-11)1-7(12)9(6)8/h1-2,4,12H
InChIKeyRQQUTKWEBGTARB-UHFFFAOYSA-N
XLogP3.24
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-1-benzothiophene-6-carbonitrile
CID 66729043
3-bromo-4-fluoro-5-hydroxybenzonitrile
CID 131117980
2,4-dihydroxy-1-benzothiophene-6-carbonitrile
CID 131138258
3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile
CID 131003172
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile
CID 130969442
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874
3,5-dibromo-1-benzothiophen-4-ol
CID 131138178
3,4-dihydroxy-5-iodobenzonitrile
CID 86050073
6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
CID 130926418
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile (CID 130901214) is 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile is N#Cc1cc(O)c2c(Br)csc2c1.
What is the InChIKey of 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile?
The InChIKey is RQQUTKWEBGTARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNOS/c10-6-4-13-8-2-5(3-11)1-7(12)9(6)8/h1-2,4,12H.
What are the key properties of 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile?
3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile has a molecular weight of 254.11 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130901214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).