4,7-dibromo-1-benzothiophene-3-carbonitrile

C9H3Br2NS — CID 130953719

IUPAC4,7-dibromo-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2c(Br)ccc(Br)c12
InChIInChI=1S/C9H3Br2NS/c10-6-1-2-7(11)9-8(6)5(3-12)4-13-9/h1-2,4H
InChIKeyCQRYCWYLJIQERN-UHFFFAOYSA-N
MW317.01 g/mol
LogP4.30
Rot. Bonds

About 4,7-dibromo-1-benzothiophene-3-carbonitrile

4,7-dibromo-1-benzothiophene-3-carbonitrile (PubChem CID 130953719) has the molecular formula C9H3Br2NS and a molecular weight of 317.01 g/mol. Its IUPAC name is 4,7-dibromo-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name4,7-dibromo-1-benzothiophene-3-carbonitrile
PubChem CID130953719
Molecular FormulaC9H3Br2NS
Molecular Weight317.01 g/mol
Exact Mass314.84
IUPAC Name4,7-dibromo-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2c(Br)ccc(Br)c12
InChIInChI=1S/C9H3Br2NS/c10-6-1-2-7(11)9-8(6)5(3-12)4-13-9/h1-2,4H
InChIKeyCQRYCWYLJIQERN-UHFFFAOYSA-N
XLogP4.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.01
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
CID 130820869
5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
7-amino-4-methyl-1-benzothiophene-3-carbonitrile
CID 130914465
5-amino-7-bromo-1-benzothiophene-3-carbonitrile
CID 131030863
7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805969
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
6-bromo-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130855212
4-bromo-1,3-benzothiazole-7-carbonitrile
CID 131417746
7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile
CID 170767764
4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile
CID 130805967
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
3-amino-1-benzothiophene-4,7-dicarbonitrile
CID 130817005

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-1-benzothiophene-3-carbonitrile?
The IUPAC name of 4,7-dibromo-1-benzothiophene-3-carbonitrile (CID 130953719) is 4,7-dibromo-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 4,7-dibromo-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 4,7-dibromo-1-benzothiophene-3-carbonitrile is N#Cc1csc2c(Br)ccc(Br)c12.
What is the InChIKey of 4,7-dibromo-1-benzothiophene-3-carbonitrile?
The InChIKey is CQRYCWYLJIQERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br2NS/c10-6-1-2-7(11)9-8(6)5(3-12)4-13-9/h1-2,4H.
What are the key properties of 4,7-dibromo-1-benzothiophene-3-carbonitrile?
4,7-dibromo-1-benzothiophene-3-carbonitrile has a molecular weight of 317.01 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130953719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).