3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile

C14H17BrN2O — CID 82797068

IUPAC3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile
SMILESCCC1COC(C)CN1c1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-3-12-9-18-10(2)8-17(12)14-5-4-11(7-16)6-13(14)15/h4-6,10,12H,3,8-9H2,1-2H3
InChIKeyJWCMKNYBEPJCCP-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.32
Rot. Bonds2

About 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile

3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile (PubChem CID 82797068) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile
PubChem CID82797068
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile
SMILESCCC1COC(C)CN1c1ccc(C#N)cc1Br
InChIInChI=1S/C14H17BrN2O/c1-3-12-9-18-10(2)8-17(12)14-5-4-11(7-16)6-13(14)15/h4-6,10,12H,3,8-9H2,1-2H3
InChIKeyJWCMKNYBEPJCCP-UHFFFAOYSA-N
XLogP3.32
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile (CID 82797068) is 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile is CCC1COC(C)CN1c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile?
The InChIKey is JWCMKNYBEPJCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-3-12-9-18-10(2)8-17(12)14-5-4-11(7-16)6-13(14)15/h4-6,10,12H,3,8-9H2,1-2H3.
What are the key properties of 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile?
3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-ethyl-2-methylmorpholin-4-yl)benzonitrile is sourced from PubChem (CID 82797068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).