2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol

C15H21ClN2O2 — CID 143759878

IUPAC2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol
SMILESCC.CO.C[C@@H]1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C12H11ClN2O.C2H6.CH4O/c1-8-4-12(16)15(7-8)10-3-2-9(6-14)11(13)5-10;2*1-2/h2-3,5,8H,4,7H2,1H3;1-2H3;2H,1H3/t8-;;/m1../s1
InChIKeyUCZALAACCAOUBG-YCBDHFTFSA-N
MW296.80 g/mol
LogP3.22
Rot. Bonds1

About 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol

2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol (PubChem CID 143759878) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol.

Molecular Properties

Compound Name2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol
PubChem CID143759878
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol
SMILESCC.CO.C[C@@H]1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C12H11ClN2O.C2H6.CH4O/c1-8-4-12(16)15(7-8)10-3-2-9(6-14)11(13)5-10;2*1-2/h2-3,5,8H,4,7H2,1H3;1-2H3;2H,1H3/t8-;;/m1../s1
InChIKeyUCZALAACCAOUBG-YCBDHFTFSA-N
XLogP3.22
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706574
2-chloro-4-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53416774
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
2-fluoro-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703363
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556891
4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168699726
4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 166306265
2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703343
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
(3R)-1-(3-chloro-4-methylphenyl)-N-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9352106
4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556865

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol?
The IUPAC name of 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol (CID 143759878) is 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol.
What is the SMILES notation for 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol?
The canonical SMILES for 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol is CC.CO.C[C@@H]1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol?
The InChIKey is UCZALAACCAOUBG-YCBDHFTFSA-N. The full InChI is InChI=1S/C12H11ClN2O.C2H6.CH4O/c1-8-4-12(16)15(7-8)10-3-2-9(6-14)11(13)5-10;2*1-2/h2-3,5,8H,4,7H2,1H3;1-2H3;2H,1H3/t8-;;/m1../s1.
What are the key properties of 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol?
2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol has a molecular weight of 296.80 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol is sourced from PubChem (CID 143759878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).