4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile

C16H18N2O3 — CID 61344253

IUPAC4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCOC3CCCC32)cc1
InChIInChI=1S/C16H18N2O3/c17-10-12-4-6-13(7-5-12)21-11-16(19)18-8-9-20-15-3-1-2-14(15)18/h4-7,14-15H,1-3,8-9,11H2
InChIKeyULWYHDLTZRCWQU-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.72
Rot. Bonds3

About 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile

4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile (PubChem CID 61344253) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile
PubChem CID61344253
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCOC3CCCC32)cc1
InChIInChI=1S/C16H18N2O3/c17-10-12-4-6-13(7-5-12)21-11-16(19)18-8-9-20-15-3-1-2-14(15)18/h4-7,14-15H,1-3,8-9,11H2
InChIKeyULWYHDLTZRCWQU-UHFFFAOYSA-N
XLogP1.72
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile with MolForge

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Related Compounds

4-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 94103263
4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 56796156
4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 94103332
(2R)-4-[2-(4-cyanophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129367315
(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-[(2R)-oxolan-2-yl]pyrrolidine-1-carboxamide
CID 100641037
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 94780655
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
4-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 51338970
4-[2-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 56795828
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79479749
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile
CID 66370455

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile (CID 61344253) is 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2CCOC3CCCC32)cc1.
What is the InChIKey of 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is ULWYHDLTZRCWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-10-12-4-6-13(7-5-12)21-11-16(19)18-8-9-20-15-3-1-2-14(15)18/h4-7,14-15H,1-3,8-9,11H2.
What are the key properties of 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile?
4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 286.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 61344253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).