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

C10H5BrClNS — CID 131119298

IUPAC2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1cc2c(Cl)ccc(Br)c2s1
InChIInChI=1S/C10H5BrClNS/c11-8-1-2-9(12)7-5-6(3-4-13)14-10(7)8/h1-2,5H,3H2
InChIKeyHVMGHJOLADBUNY-UHFFFAOYSA-N
MW286.58 g/mol
LogP4.38
Rot. Bonds1

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

2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile (PubChem CID 131119298) has the molecular formula C10H5BrClNS and a molecular weight of 286.58 g/mol. Its IUPAC name is 2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile
PubChem CID131119298
Molecular FormulaC10H5BrClNS
Molecular Weight286.58 g/mol
Exact Mass284.90
IUPAC Name2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1cc2c(Cl)ccc(Br)c2s1
InChIInChI=1S/C10H5BrClNS/c11-8-1-2-9(12)7-5-6(3-4-13)14-10(7)8/h1-2,5H,3H2
InChIKeyHVMGHJOLADBUNY-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.58
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-4-chloro-1-benzothiophene-2-carboxylic acid
CID 67185912
4,7-dibromo-2-chloro-1-benzothiophene
CID 131145781
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde
CID 130805704
2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130839239
7-bromo-2-(chloromethyl)-4-ethyl-1-benzothiophene
CID 130839660
4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol
CID 130866061
2-(5-chloro-4-methylthiophen-2-yl)acetonitrile
CID 22095125
2-(5-chloro-1-benzothiophen-2-yl)acetonitrile
CID 15155567
2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile
CID 153406802
2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
CID 131367574

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile (CID 131119298) is 2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile is N#CCc1cc2c(Cl)ccc(Br)c2s1.
What is the InChIKey of 2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile?
The InChIKey is HVMGHJOLADBUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClNS/c11-8-1-2-9(12)7-5-6(3-4-13)14-10(7)8/h1-2,5H,3H2.
What are the key properties of 2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile?
2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile has a molecular weight of 286.58 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile is sourced from PubChem (CID 131119298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).