4-bromo-3-iodo-1-benzothiophene-5-carbonitrile

C9H3BrINS — CID 131096826

IUPAC4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2scc(I)c2c1Br
InChIInChI=1S/C9H3BrINS/c10-9-5(3-12)1-2-7-8(9)6(11)4-13-7/h1-2,4H
InChIKeyICARSGMMNIXXAC-UHFFFAOYSA-N
MW364.01 g/mol
LogP4.14
Rot. Bonds

About 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile

4-bromo-3-iodo-1-benzothiophene-5-carbonitrile (PubChem CID 131096826) has the molecular formula C9H3BrINS and a molecular weight of 364.01 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
PubChem CID131096826
Molecular FormulaC9H3BrINS
Molecular Weight364.01 g/mol
Exact Mass362.82
IUPAC Name4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2scc(I)c2c1Br
InChIInChI=1S/C9H3BrINS/c10-9-5(3-12)1-2-7-8(9)6(11)4-13-7/h1-2,4H
InChIKeyICARSGMMNIXXAC-UHFFFAOYSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.01
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-iodo-1-benzothiophene-4-carbonitrile
CID 176569113
6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
CID 130926418
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
5-bromo-3-iodo-1-benzothiophen-4-ol
CID 130901172
5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
CID 130820869
4-bromo-3-iodo-1-benzothiophene
CID 102452522
5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556
3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
CID 131014385
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile?
The IUPAC name of 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile (CID 131096826) is 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile is N#Cc1ccc2scc(I)c2c1Br.
What is the InChIKey of 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile?
The InChIKey is ICARSGMMNIXXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrINS/c10-9-5(3-12)1-2-7-8(9)6(11)4-13-7/h1-2,4H.
What are the key properties of 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile?
4-bromo-3-iodo-1-benzothiophene-5-carbonitrile has a molecular weight of 364.01 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 131096826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).