2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile

C11H9BrN2S — CID 90441126

IUPAC2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile
SMILESN#CC(N)Cc1cc2cc(Br)ccc2s1
InChIInChI=1S/C11H9BrN2S/c12-8-1-2-11-7(3-8)4-10(15-11)5-9(14)6-13/h1-4,9H,5,14H2
InChIKeyBXVSYVCOVNLQML-UHFFFAOYSA-N
MW281.18 g/mol
LogP3.06
Rot. Bonds2

About 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile

2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile (PubChem CID 90441126) has the molecular formula C11H9BrN2S and a molecular weight of 281.18 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile
PubChem CID90441126
Molecular FormulaC11H9BrN2S
Molecular Weight281.18 g/mol
Exact Mass279.97
IUPAC Name2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile
SMILESN#CC(N)Cc1cc2cc(Br)ccc2s1
InChIInChI=1S/C11H9BrN2S/c12-8-1-2-11-7(3-8)4-10(15-11)5-9(14)6-13/h1-4,9H,5,14H2
InChIKeyBXVSYVCOVNLQML-UHFFFAOYSA-N
XLogP3.06
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile?
The IUPAC name of 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile (CID 90441126) is 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile.
What is the SMILES notation for 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile?
The canonical SMILES for 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile is N#CC(N)Cc1cc2cc(Br)ccc2s1.
What is the InChIKey of 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile?
The InChIKey is BXVSYVCOVNLQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2S/c12-8-1-2-11-7(3-8)4-10(15-11)5-9(14)6-13/h1-4,9H,5,14H2.
What are the key properties of 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile?
2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile has a molecular weight of 281.18 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile is sourced from PubChem (CID 90441126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).