4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile

C13H12N2O3 — CID 57143553

IUPAC4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile
SMILESN#CCCC(=O)c1ccc(ON2CCC2=O)cc1
InChIInChI=1S/C13H12N2O3/c14-8-1-2-12(16)10-3-5-11(6-4-10)18-15-9-7-13(15)17/h3-6H,1-2,7,9H2
InChIKeyRSWFECWGCITMHT-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.70
Rot. Bonds5

About 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile

4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile (PubChem CID 57143553) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile.

Molecular Properties

Compound Name4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile
PubChem CID57143553
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile
SMILESN#CCCC(=O)c1ccc(ON2CCC2=O)cc1
InChIInChI=1S/C13H12N2O3/c14-8-1-2-12(16)10-3-5-11(6-4-10)18-15-9-7-13(15)17/h3-6H,1-2,7,9H2
InChIKeyRSWFECWGCITMHT-UHFFFAOYSA-N
XLogP1.70
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile
CID 70068695
4-oxo-4-(3-propan-2-yloxyphenyl)butanenitrile
CID 61213015
1-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
CID 143425472
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile
CID 116862111
4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile
CID 60811033
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
CID 93213479
8-(4-iodophenyl)-8-oxooctanenitrile
CID 24723848
1-(4-methoxyphenyl)hex-4-yn-1-one
CID 104803009
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618
1-(4-phenoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82051060

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile?
The IUPAC name of 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile (CID 57143553) is 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile.
What is the SMILES notation for 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile?
The canonical SMILES for 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile is N#CCCC(=O)c1ccc(ON2CCC2=O)cc1.
What is the InChIKey of 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile?
The InChIKey is RSWFECWGCITMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-8-1-2-12(16)10-3-5-11(6-4-10)18-15-9-7-13(15)17/h3-6H,1-2,7,9H2.
What are the key properties of 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile?
4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile has a molecular weight of 244.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(2-oxoazetidin-1-yl)oxyphenyl]butanenitrile is sourced from PubChem (CID 57143553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).