2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile

C10H6BrNOS — CID 130839239

IUPAC2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1ccc(Br)c2cc(O)sc12
InChIInChI=1S/C10H6BrNOS/c11-8-2-1-6(3-4-12)10-7(8)5-9(13)14-10/h1-2,5,13H,3H2
InChIKeyGIMBVDMTQQQPPJ-UHFFFAOYSA-N
MW268.14 g/mol
LogP3.44
Rot. Bonds1

About 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile

2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile (PubChem CID 130839239) has the molecular formula C10H6BrNOS and a molecular weight of 268.14 g/mol. Its IUPAC name is 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
PubChem CID130839239
Molecular FormulaC10H6BrNOS
Molecular Weight268.14 g/mol
Exact Mass266.94
IUPAC Name2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1ccc(Br)c2cc(O)sc12
InChIInChI=1S/C10H6BrNOS/c11-8-2-1-6(3-4-12)10-7(8)5-9(13)14-10/h1-2,5,13H,3H2
InChIKeyGIMBVDMTQQQPPJ-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
CID 130884377
2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 131197608
2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130805533
2-(2-chloro-3-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130884251
2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
CID 130803640
7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol
CID 130793048
4-bromo-7-(bromomethyl)-1-benzothiophene-2-thiol
CID 131030773
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile
CID 131119298
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130792303
2-(4-bromo-5-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793433

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile (CID 130839239) is 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile is N#CCc1ccc(Br)c2cc(O)sc12.
What is the InChIKey of 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile?
The InChIKey is GIMBVDMTQQQPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNOS/c11-8-2-1-6(3-4-12)10-7(8)5-9(13)14-10/h1-2,5,13H,3H2.
What are the key properties of 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile?
2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile has a molecular weight of 268.14 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 130839239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).