4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile

C10H2BrClN2S — CID 11000990

IUPAC4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile
SMILESN#Cc1sc(C#N)c2c(Br)ccc(Cl)c12
InChIInChI=1S/C10H2BrClN2S/c11-5-1-2-6(12)10-8(4-14)15-7(3-13)9(5)10/h1-2H
InChIKeyQHICHJWUUZSPQE-UHFFFAOYSA-N
MW297.56 g/mol
LogP4.06
Rot. Bonds

About 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile

4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile (PubChem CID 11000990) has the molecular formula C10H2BrClN2S and a molecular weight of 297.56 g/mol. Its IUPAC name is 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile
PubChem CID11000990
Molecular FormulaC10H2BrClN2S
Molecular Weight297.56 g/mol
Exact Mass295.88
IUPAC Name4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile
SMILESN#Cc1sc(C#N)c2c(Br)ccc(Cl)c12
InChIInChI=1S/C10H2BrClN2S/c11-5-1-2-6(12)10-8(4-14)15-7(3-13)9(5)10/h1-2H
InChIKeyQHICHJWUUZSPQE-UHFFFAOYSA-N
XLogP4.06
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(7-bromo-4-chloro-1-benzothiophen-2-yl)acetonitrile
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1-bromo-4-chloro-2,3-difluorobenzene
CID 44891216
4,7-dibromo-1-benzothiophene-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile?
The IUPAC name of 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile (CID 11000990) is 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile.
What is the SMILES notation for 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile?
The canonical SMILES for 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile is N#Cc1sc(C#N)c2c(Br)ccc(Cl)c12.
What is the InChIKey of 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile?
The InChIKey is QHICHJWUUZSPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2BrClN2S/c11-5-1-2-6(12)10-8(4-14)15-7(3-13)9(5)10/h1-2H.
What are the key properties of 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile?
4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile has a molecular weight of 297.56 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile is sourced from PubChem (CID 11000990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).