2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile

C12H12N2O2 — CID 168703908

IUPAC2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile
SMILESN#CCc1cccc(N2CC(O)CC2=O)c1
InChIInChI=1S/C12H12N2O2/c13-5-4-9-2-1-3-10(6-9)14-8-11(15)7-12(14)16/h1-3,6,11,15H,4,7-8H2
InChIKeyBTBOMQXYRBLGOA-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.85
Rot. Bonds2

About 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile

2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile (PubChem CID 168703908) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile
PubChem CID168703908
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile
SMILESN#CCc1cccc(N2CC(O)CC2=O)c1
InChIInChI=1S/C12H12N2O2/c13-5-4-9-2-1-3-10(6-9)14-8-11(15)7-12(14)16/h1-3,6,11,15H,4,7-8H2
InChIKeyBTBOMQXYRBLGOA-UHFFFAOYSA-N
XLogP0.85
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707214
1-[3-(dimethylamino)phenyl]-4-hydroxypyrrolidin-2-one
CID 115379164
2-fluoro-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703363
2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703343
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
4-hydroxy-1-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidin-2-one
CID 168701900
4-hydroxy-1-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidin-2-one
CID 168703880
4-hydroxy-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168702485
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817
1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82513214
1-(4-chloro-3-hydroxyphenyl)-4-hydroxypyrrolidin-2-one
CID 168703378

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile (CID 168703908) is 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile is N#CCc1cccc(N2CC(O)CC2=O)c1.
What is the InChIKey of 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile?
The InChIKey is BTBOMQXYRBLGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-5-4-9-2-1-3-10(6-9)14-8-11(15)7-12(14)16/h1-3,6,11,15H,4,7-8H2.
What are the key properties of 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile?
2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile has a molecular weight of 216.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 168703908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).