2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile

C14H16N2O2 — CID 114063310

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile
SMILESC[C@@H]1CN(c2ccc(C=O)cc2C#N)C[C@H](C)O1
InChIInChI=1S/C14H16N2O2/c1-10-7-16(8-11(2)18-10)14-4-3-12(9-17)5-13(14)6-15/h3-5,9-11H,7-8H2,1-2H3/t10-,11+
InChIKeyIDBONPQINSOXIO-PHIMTYICSA-N
MW244.29 g/mol
LogP1.98
Rot. Bonds2

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile (PubChem CID 114063310) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile
PubChem CID114063310
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile
SMILESC[C@@H]1CN(c2ccc(C=O)cc2C#N)C[C@H](C)O1
InChIInChI=1S/C14H16N2O2/c1-10-7-16(8-11(2)18-10)14-4-3-12(9-17)5-13(14)6-15/h3-5,9-11H,7-8H2,1-2H3/t10-,11+
InChIKeyIDBONPQINSOXIO-PHIMTYICSA-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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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile
CID 18455597
2-(azetidin-1-yl)-5-formylbenzonitrile
CID 126980598
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzaldehyde
CID 28603596
(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile
CID 95340156
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
CID 18455608
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
CID 63088038
5-formyl-2-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
CID 114221259
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
(2-cyano-4-formylphenyl)boronic acid
CID 178013294

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile (CID 114063310) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile is C[C@@H]1CN(c2ccc(C=O)cc2C#N)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile?
The InChIKey is IDBONPQINSOXIO-PHIMTYICSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-7-16(8-11(2)18-10)14-4-3-12(9-17)5-13(14)6-15/h3-5,9-11H,7-8H2,1-2H3/t10-,11+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-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 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile is sourced from PubChem (CID 114063310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).