2-bromo-7-iodo-1-benzothiophene-5-carbonitrile

C9H3BrINS — CID 130969280

IUPAC2-bromo-7-iodo-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(I)c2sc(Br)cc2c1
InChIInChI=1S/C9H3BrINS/c10-8-3-6-1-5(4-12)2-7(11)9(6)13-8/h1-3H
InChIKeyCYIIAMVWLXZRFU-UHFFFAOYSA-N
MW364.01 g/mol
LogP4.14
Rot. Bonds

About 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile

2-bromo-7-iodo-1-benzothiophene-5-carbonitrile (PubChem CID 130969280) has the molecular formula C9H3BrINS and a molecular weight of 364.01 g/mol. Its IUPAC name is 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name2-bromo-7-iodo-1-benzothiophene-5-carbonitrile
PubChem CID130969280
Molecular FormulaC9H3BrINS
Molecular Weight364.01 g/mol
Exact Mass362.82
IUPAC Name2-bromo-7-iodo-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(I)c2sc(Br)cc2c1
InChIInChI=1S/C9H3BrINS/c10-8-3-6-1-5(4-12)2-7(11)9(6)13-8/h1-3H
InChIKeyCYIIAMVWLXZRFU-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile?
The IUPAC name of 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile (CID 130969280) is 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile is N#Cc1cc(I)c2sc(Br)cc2c1.
What is the InChIKey of 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile?
The InChIKey is CYIIAMVWLXZRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrINS/c10-8-3-6-1-5(4-12)2-7(11)9(6)13-8/h1-3H.
What are the key properties of 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile?
2-bromo-7-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 2-bromo-7-iodo-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130969280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).