4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile

C19H16N2O2 — CID 137492025

IUPAC4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COC2=CC(=O)NC2Cc2ccccc2)cc1
InChIInChI=1S/C19H16N2O2/c20-12-15-6-8-16(9-7-15)13-23-18-11-19(22)21-17(18)10-14-4-2-1-3-5-14/h1-9,11,17H,10,13H2,(H,21,22)
InChIKeyUHPQREDZOJNZQF-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.70
Rot. Bonds5

About 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile

4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile (PubChem CID 137492025) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile
PubChem CID137492025
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COC2=CC(=O)NC2Cc2ccccc2)cc1
InChIInChI=1S/C19H16N2O2/c20-12-15-6-8-16(9-7-15)13-23-18-11-19(22)21-17(18)10-14-4-2-1-3-5-14/h1-9,11,17H,10,13H2,(H,21,22)
InChIKeyUHPQREDZOJNZQF-UHFFFAOYSA-N
XLogP2.70
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzyl-3-(2-phenylethoxy)-1,2-dihydropyrrol-5-one
CID 137492079
(2R)-2-benzyl-3-methoxy-1,2-dihydropyrrol-5-one
CID 102003172
2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one
CID 137492117
4-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
CID 40812409
(3R,6R)-3-methyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155546623
4-(2-phenylethoxymethyl)benzonitrile
CID 43128153
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 155533576
4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile
CID 19995075
(2S)-2-benzyl-3-[(2,3-dimethoxyphenyl)methoxy]-1,2-dihydropyrrol-5-one;(2S)-2-benzyl-3-[(2-fluorophenyl)methoxy]-1,2-dihydropyrrol-5-one;(2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-1,2-dihydropyrrol-5-one;(2S)-2-benzyl-3-[(4-fluorophenyl)methoxy]-1,2-dihydropyrrol-5-one;(2S)-2-benzyl-3-[(2-methylphenyl)methoxy]-1,2-dihydropyrrol-5-one;(2S)-2-benzyl-3-[(4-methylphenyl)methoxy]-1,2-dihydropyrrol-5-one
CID 158127606
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile (CID 137492025) is 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile is N#Cc1ccc(COC2=CC(=O)NC2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile?
The InChIKey is UHPQREDZOJNZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c20-12-15-6-8-16(9-7-15)13-23-18-11-19(22)21-17(18)10-14-4-2-1-3-5-14/h1-9,11,17H,10,13H2,(H,21,22).
What are the key properties of 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile?
4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 137492025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).