2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile

C14H16N2O3 — CID 93044931

IUPAC2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile
SMILESC[C@H]1COCCN1C(=O)COc1ccccc1C#N
InChIInChI=1S/C14H16N2O3/c1-11-9-18-7-6-16(11)14(17)10-19-13-5-3-2-4-12(13)8-15/h2-5,11H,6-7,9-10H2,1H3/t11-/m0/s1
InChIKeyIVLAVAFMEZXIPU-NSHDSACASA-N
MW260.29 g/mol
LogP1.18
Rot. Bonds3

About 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile

2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile (PubChem CID 93044931) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile
PubChem CID93044931
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile
SMILESC[C@H]1COCCN1C(=O)COc1ccccc1C#N
InChIInChI=1S/C14H16N2O3/c1-11-9-18-7-6-16(11)14(17)10-19-13-5-3-2-4-12(13)8-15/h2-5,11H,6-7,9-10H2,1H3/t11-/m0/s1
InChIKeyIVLAVAFMEZXIPU-NSHDSACASA-N
XLogP1.18
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 128987967
2-[2-[3-(2-methoxycyclopentyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 128987997
2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 167863445
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 102738509
2-[(3S)-3-methylmorpholine-4-carbonyl]benzonitrile
CID 130179782
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 83137794
2-(2,4-dichlorophenoxy)-1-(3-methylmorpholin-4-yl)ethanone
CID 75765846
1-[2-(2-cyanophenoxy)acetyl]pyrrolidine-2-carboxamide
CID 43183682
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzonitrile
CID 4303205
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 31921669
2-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethoxy]benzonitrile
CID 35026256
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533289

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile (CID 93044931) is 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile is C[C@H]1COCCN1C(=O)COc1ccccc1C#N.
What is the InChIKey of 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is IVLAVAFMEZXIPU-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O3/c1-11-9-18-7-6-16(11)14(17)10-19-13-5-3-2-4-12(13)8-15/h2-5,11H,6-7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile?
2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 260.29 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 93044931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).