3-bromo-1-benzothiophene-2,5-dicarbonitrile

C10H3BrN2S — CID 131150752

IUPAC3-bromo-1-benzothiophene-2,5-dicarbonitrile
SMILESN#Cc1ccc2sc(C#N)c(Br)c2c1
InChIInChI=1S/C10H3BrN2S/c11-10-7-3-6(4-12)1-2-8(7)14-9(10)5-13/h1-3H
InChIKeyFBXBWCYWPXZYJJ-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.41
Rot. Bonds

About 3-bromo-1-benzothiophene-2,5-dicarbonitrile

3-bromo-1-benzothiophene-2,5-dicarbonitrile (PubChem CID 131150752) has the molecular formula C10H3BrN2S and a molecular weight of 263.12 g/mol. Its IUPAC name is 3-bromo-1-benzothiophene-2,5-dicarbonitrile.

Molecular Properties

Compound Name3-bromo-1-benzothiophene-2,5-dicarbonitrile
PubChem CID131150752
Molecular FormulaC10H3BrN2S
Molecular Weight263.12 g/mol
Exact Mass261.92
IUPAC Name3-bromo-1-benzothiophene-2,5-dicarbonitrile
SMILESN#Cc1ccc2sc(C#N)c(Br)c2c1
InChIInChI=1S/C10H3BrN2S/c11-10-7-3-6(4-12)1-2-8(7)14-9(10)5-13/h1-3H
InChIKeyFBXBWCYWPXZYJJ-UHFFFAOYSA-N
XLogP3.41
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-benzothiophene-2,5-dicarbonitrile
CID 130942345
2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 130792322
3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
CID 130788530
2-fluoro-3-methyl-1-benzothiophene-5-carbonitrile
CID 131169638
3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile
CID 131091435
4-bromo-2-formyl-1-benzothiophene-5-carbonitrile
CID 130961033
3-bromo-1-benzothiophene-6-carbonitrile
CID 66729043
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran
CID 160842363
1,3-benzothiazole-5-carbonitrile
CID 10702104
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
2,3-dichloro-1-benzothiophene-6-carbonitrile
CID 130839787

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-benzothiophene-2,5-dicarbonitrile?
The IUPAC name of 3-bromo-1-benzothiophene-2,5-dicarbonitrile (CID 131150752) is 3-bromo-1-benzothiophene-2,5-dicarbonitrile.
What is the SMILES notation for 3-bromo-1-benzothiophene-2,5-dicarbonitrile?
The canonical SMILES for 3-bromo-1-benzothiophene-2,5-dicarbonitrile is N#Cc1ccc2sc(C#N)c(Br)c2c1.
What is the InChIKey of 3-bromo-1-benzothiophene-2,5-dicarbonitrile?
The InChIKey is FBXBWCYWPXZYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrN2S/c11-10-7-3-6(4-12)1-2-8(7)14-9(10)5-13/h1-3H.
What are the key properties of 3-bromo-1-benzothiophene-2,5-dicarbonitrile?
3-bromo-1-benzothiophene-2,5-dicarbonitrile has a molecular weight of 263.12 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-benzothiophene-2,5-dicarbonitrile is sourced from PubChem (CID 131150752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).