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

C9H3BrINS — CID 130926418

IUPAC6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(Br)cc2scc(I)c12
InChIInChI=1S/C9H3BrINS/c10-6-1-5(3-12)9-7(11)4-13-8(9)2-6/h1-2,4H
InChIKeyMMMOPDHRQQNPFY-UHFFFAOYSA-N
MW364.01 g/mol
LogP4.14
Rot. Bonds

About 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile

6-bromo-3-iodo-1-benzothiophene-4-carbonitrile (PubChem CID 130926418) has the molecular formula C9H3BrINS and a molecular weight of 364.01 g/mol. Its IUPAC name is 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
PubChem CID130926418
Molecular FormulaC9H3BrINS
Molecular Weight364.01 g/mol
Exact Mass362.82
IUPAC Name6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(Br)cc2scc(I)c12
InChIInChI=1S/C9H3BrINS/c10-6-1-5(3-12)9-7(11)4-13-8(9)2-6/h1-2,4H
InChIKeyMMMOPDHRQQNPFY-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

4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
CID 131096826
3-iodo-1-benzothiophene-4-carbonitrile
CID 176569113
3,6-diamino-1-benzothiophene-4-carbonitrile
CID 131169584
6-bromo-3-iodo-2-methylindazole-4-carbonitrile
CID 172605984
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
3-iodo-4-methyl-1-benzothiophen-6-amine
CID 130816506
2-azido-5-bromo-3-iodobenzonitrile
CID 169324873
5-bromo-3-iodo-2-propan-2-yloxybenzonitrile
CID 19619488
3,6-diiodo-4-methyl-1-benzothiophene
CID 130805281
4-bromo-3-iodo-1-benzothiophene
CID 102452522
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131119270

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile?
The IUPAC name of 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile (CID 130926418) is 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile is N#Cc1cc(Br)cc2scc(I)c12.
What is the InChIKey of 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile?
The InChIKey is MMMOPDHRQQNPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrINS/c10-6-1-5(3-12)9-7(11)4-13-8(9)2-6/h1-2,4H.
What are the key properties of 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile?
6-bromo-3-iodo-1-benzothiophene-4-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 6-bromo-3-iodo-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130926418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).