6-amino-2-bromo-1-benzothiophene-7-carbonitrile

C9H5BrN2S — CID 130961162

IUPAC6-amino-2-bromo-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(N)ccc2cc(Br)sc12
InChIInChI=1S/C9H5BrN2S/c10-8-3-5-1-2-7(12)6(4-11)9(5)13-8/h1-3H,12H2
InChIKeyIZBJPENVOISIMA-UHFFFAOYSA-N
MW253.12 g/mol
LogP3.12
Rot. Bonds

About 6-amino-2-bromo-1-benzothiophene-7-carbonitrile

6-amino-2-bromo-1-benzothiophene-7-carbonitrile (PubChem CID 130961162) has the molecular formula C9H5BrN2S and a molecular weight of 253.12 g/mol. Its IUPAC name is 6-amino-2-bromo-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-2-bromo-1-benzothiophene-7-carbonitrile
PubChem CID130961162
Molecular FormulaC9H5BrN2S
Molecular Weight253.12 g/mol
Exact Mass251.94
IUPAC Name6-amino-2-bromo-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(N)ccc2cc(Br)sc12
InChIInChI=1S/C9H5BrN2S/c10-8-3-5-1-2-7(12)6(4-11)9(5)13-8/h1-3H,12H2
InChIKeyIZBJPENVOISIMA-UHFFFAOYSA-N
XLogP3.12
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-bromo-1-benzothiophene-7-carbonitrile?
The IUPAC name of 6-amino-2-bromo-1-benzothiophene-7-carbonitrile (CID 130961162) is 6-amino-2-bromo-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 6-amino-2-bromo-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 6-amino-2-bromo-1-benzothiophene-7-carbonitrile is N#Cc1c(N)ccc2cc(Br)sc12.
What is the InChIKey of 6-amino-2-bromo-1-benzothiophene-7-carbonitrile?
The InChIKey is IZBJPENVOISIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2S/c10-8-3-5-1-2-7(12)6(4-11)9(5)13-8/h1-3H,12H2.
What are the key properties of 6-amino-2-bromo-1-benzothiophene-7-carbonitrile?
6-amino-2-bromo-1-benzothiophene-7-carbonitrile has a molecular weight of 253.12 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-bromo-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130961162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).