2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile

C13H15BrN2O — CID 114880634

IUPAC2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile
SMILESCCC1CN(c2cccc(Br)c2C#N)CCO1
InChIInChI=1S/C13H15BrN2O/c1-2-10-9-16(6-7-17-10)13-5-3-4-12(14)11(13)8-15/h3-5,10H,2,6-7,9H2,1H3
InChIKeyLIYRMLAYKAEBFR-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.94
Rot. Bonds2

About 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile

2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile (PubChem CID 114880634) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile
PubChem CID114880634
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile
SMILESCCC1CN(c2cccc(Br)c2C#N)CCO1
InChIInChI=1S/C13H15BrN2O/c1-2-10-9-16(6-7-17-10)13-5-3-4-12(14)11(13)8-15/h3-5,10H,2,6-7,9H2,1H3
InChIKeyLIYRMLAYKAEBFR-UHFFFAOYSA-N
XLogP2.94
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile (CID 114880634) is 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile is CCC1CN(c2cccc(Br)c2C#N)CCO1.
What is the InChIKey of 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile?
The InChIKey is LIYRMLAYKAEBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-2-10-9-16(6-7-17-10)13-5-3-4-12(14)11(13)8-15/h3-5,10H,2,6-7,9H2,1H3.
What are the key properties of 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile?
2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile is sourced from PubChem (CID 114880634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).