2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile

C9H4BrNOS — CID 131031393

IUPAC2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(O)ccc2cc(Br)sc12
InChIInChI=1S/C9H4BrNOS/c10-8-3-5-1-2-7(12)6(4-11)9(5)13-8/h1-3,12H
InChIKeyYUOMBMXCERLSBP-UHFFFAOYSA-N
MW254.11 g/mol
LogP3.24
Rot. Bonds

About 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile

2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile (PubChem CID 131031393) has the molecular formula C9H4BrNOS and a molecular weight of 254.11 g/mol. Its IUPAC name is 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile
PubChem CID131031393
Molecular FormulaC9H4BrNOS
Molecular Weight254.11 g/mol
Exact Mass252.92
IUPAC Name2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(O)ccc2cc(Br)sc12
InChIInChI=1S/C9H4BrNOS/c10-8-3-5-1-2-7(12)6(4-11)9(5)13-8/h1-3,12H
InChIKeyYUOMBMXCERLSBP-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

6-amino-2-bromo-1-benzothiophene-7-carbonitrile
CID 130961162
6-bromo-2-fluoro-1-benzothiophene-7-carbonitrile
CID 130914349
6,7-dihydroxy-1-benzothiophene-2-carbonitrile
CID 131138269
6-ethyl-2-hydroxy-1-benzothiophene-7-carbonitrile
CID 131190958
2-bromo-6,7-diiodo-1-benzothiophene
CID 131138066
2-bromo-7-iodo-1-benzothiophene-5-carbonitrile
CID 130969280
5,7-dihydroxy-1-benzothiophene-6-carbonitrile
CID 131091563
7-bromo-2-fluoro-1-benzothiophen-6-ol
CID 130854965
3,6-dihydroxy-2-methylbenzonitrile
CID 130033586
5-amino-2-bromothieno[2,3-b]thiophene-4-carbonitrile
CID 12526366
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543
6-amino-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130883281

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile?
The IUPAC name of 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile (CID 131031393) is 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile is N#Cc1c(O)ccc2cc(Br)sc12.
What is the InChIKey of 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile?
The InChIKey is YUOMBMXCERLSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNOS/c10-8-3-5-1-2-7(12)6(4-11)9(5)13-8/h1-3,12H.
What are the key properties of 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile?
2-bromo-6-hydroxy-1-benzothiophene-7-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 2-bromo-6-hydroxy-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131031393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).