6-bromo-2-chloro-1-benzothiophene-5-carbonitrile

C9H3BrClNS — CID 130788136

IUPAC6-bromo-2-chloro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc2cc(Cl)sc2cc1Br
InChIInChI=1S/C9H3BrClNS/c10-7-3-8-5(1-6(7)4-12)2-9(11)13-8/h1-3H
InChIKeyVGJGFRREVVIKGY-UHFFFAOYSA-N
MW272.55 g/mol
LogP4.19
Rot. Bonds

About 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile

6-bromo-2-chloro-1-benzothiophene-5-carbonitrile (PubChem CID 130788136) has the molecular formula C9H3BrClNS and a molecular weight of 272.55 g/mol. Its IUPAC name is 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-chloro-1-benzothiophene-5-carbonitrile
PubChem CID130788136
Molecular FormulaC9H3BrClNS
Molecular Weight272.55 g/mol
Exact Mass270.89
IUPAC Name6-bromo-2-chloro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc2cc(Cl)sc2cc1Br
InChIInChI=1S/C9H3BrClNS/c10-7-3-8-5(1-6(7)4-12)2-9(11)13-8/h1-3H
InChIKeyVGJGFRREVVIKGY-UHFFFAOYSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-chloro-1-benzothiophene-6-carbonitrile
CID 131033920
2,5-dibromo-4-chlorobenzonitrile
CID 169336345
2,4,5-tribromobenzonitrile
CID 119003034
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
2-hydroxy-1-benzothiophene-5,6-dicarbonitrile
CID 130816987
2-chloro-7-iodo-1-benzothiophene-6-carbonitrile
CID 130805916
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
2,4-dibromo-5-methylbenzonitrile
CID 12580552
2,4-dibromo-5-hydroxybenzonitrile
CID 131338627
2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130926407
naphthalene-2,3,6,7-tetracarbonitrile
CID 66972136
6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile?
The IUPAC name of 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile (CID 130788136) is 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile is N#Cc1cc2cc(Cl)sc2cc1Br.
What is the InChIKey of 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile?
The InChIKey is VGJGFRREVVIKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClNS/c10-7-3-8-5(1-6(7)4-12)2-9(11)13-8/h1-3H.
What are the key properties of 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile?
6-bromo-2-chloro-1-benzothiophene-5-carbonitrile has a molecular weight of 272.55 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130788136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).