2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile

C16H20N2O2 — CID 106789234

IUPAC2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOc1cc(CN2CCCC2CC(C)=O)ccc1C#N
InChIInChI=1S/C16H20N2O2/c1-12(19)8-15-4-3-7-18(15)11-13-5-6-14(10-17)16(9-13)20-2/h5-6,9,15H,3-4,7-8,11H2,1-2H3
InChIKeyXXAGYMFJEIUNAV-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.51
Rot. Bonds5

About 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile

2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 106789234) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID106789234
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOc1cc(CN2CCCC2CC(C)=O)ccc1C#N
InChIInChI=1S/C16H20N2O2/c1-12(19)8-15-4-3-7-18(15)11-13-5-6-14(10-17)16(9-13)20-2/h5-6,9,15H,3-4,7-8,11H2,1-2H3
InChIKeyXXAGYMFJEIUNAV-UHFFFAOYSA-N
XLogP2.51
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79546159
2-methoxy-4-[[2-[2-(methylamino)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 106792788
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
2-[1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 65067754
1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 81145471
ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 65344470
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 106788235
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 106789234) is 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile is COc1cc(CN2CCCC2CC(C)=O)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is XXAGYMFJEIUNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(19)8-15-4-3-7-18(15)11-13-5-6-14(10-17)16(9-13)20-2/h5-6,9,15H,3-4,7-8,11H2,1-2H3.
What are the key properties of 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile?
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 106789234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).