4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile

C14H16N2O2 — CID 18455597

IUPAC4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile
SMILESCC1CN(c2ccc(C#N)cc2C=O)CC(C)O1
InChIInChI=1S/C14H16N2O2/c1-10-7-16(8-11(2)18-10)14-4-3-12(6-15)5-13(14)9-17/h3-5,9-11H,7-8H2,1-2H3
InChIKeyRMZAVTUGSPTKML-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.98
Rot. Bonds2

About 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile

4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile (PubChem CID 18455597) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile
PubChem CID18455597
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile
SMILESCC1CN(c2ccc(C#N)cc2C=O)CC(C)O1
InChIInChI=1S/C14H16N2O2/c1-10-7-16(8-11(2)18-10)14-4-3-12(6-15)5-13(14)9-17/h3-5,9-11H,7-8H2,1-2H3
InChIKeyRMZAVTUGSPTKML-UHFFFAOYSA-N
XLogP1.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile (CID 18455597) is 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile is CC1CN(c2ccc(C#N)cc2C=O)CC(C)O1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile?
The InChIKey is RMZAVTUGSPTKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-7-16(8-11(2)18-10)14-4-3-12(6-15)5-13(14)9-17/h3-5,9-11H,7-8H2,1-2H3.
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile?
4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile has a molecular weight of 244.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile is sourced from PubChem (CID 18455597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).