4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile

C16H20N2O2 — CID 79674302

IUPAC4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile
SMILESCCc1ccc(C(=O)C(C)N2CCOC(C#N)C2)cc1
InChIInChI=1S/C16H20N2O2/c1-3-13-4-6-14(7-5-13)16(19)12(2)18-8-9-20-15(10-17)11-18/h4-7,12,15H,3,8-9,11H2,1-2H3
InChIKeyKQYPZJKCXVEUMG-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.04
Rot. Bonds4

About 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile

4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile (PubChem CID 79674302) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile
PubChem CID79674302
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile
SMILESCCc1ccc(C(=O)C(C)N2CCOC(C#N)C2)cc1
InChIInChI=1S/C16H20N2O2/c1-3-13-4-6-14(7-5-13)16(19)12(2)18-8-9-20-15(10-17)11-18/h4-7,12,15H,3,8-9,11H2,1-2H3
InChIKeyKQYPZJKCXVEUMG-UHFFFAOYSA-N
XLogP2.04
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile?
The IUPAC name of 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile (CID 79674302) is 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile is CCc1ccc(C(=O)C(C)N2CCOC(C#N)C2)cc1.
What is the InChIKey of 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile?
The InChIKey is KQYPZJKCXVEUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-13-4-6-14(7-5-13)16(19)12(2)18-8-9-20-15(10-17)11-18/h4-7,12,15H,3,8-9,11H2,1-2H3.
What are the key properties of 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile?
4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile is sourced from PubChem (CID 79674302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).