2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile

C10H8N4O2 — CID 168702821

IUPAC2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile
SMILESN#CCC(=C(C#N)C#N)N1CC(O)CC1=O
InChIInChI=1S/C10H8N4O2/c11-2-1-9(7(4-12)5-13)14-6-8(15)3-10(14)16/h8,15H,1,3,6H2
InChIKeyQUYKKNMPEYKZIY-UHFFFAOYSA-N
MW216.20 g/mol
LogP-0.21
Rot. Bonds2

About 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile

2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile (PubChem CID 168702821) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile
PubChem CID168702821
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile
SMILESN#CCC(=C(C#N)C#N)N1CC(O)CC1=O
InChIInChI=1S/C10H8N4O2/c11-2-1-9(7(4-12)5-13)14-6-8(15)3-10(14)16/h8,15H,1,3,6H2
InChIKeyQUYKKNMPEYKZIY-UHFFFAOYSA-N
XLogP-0.21
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168705888
methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate
CID 168694037
1-[[cyclopropyl(methyl)amino]methyl]-4-hydroxypyrrolidin-2-one
CID 126986122
methyl 2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]acetate
CID 86316250
4-bromo-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 107801564
4-hydroxy-1-(1-propylcyclopropyl)pyrrolidin-2-one
CID 130834811
2-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetonitrile
CID 168703908
(1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione
CID 11198412
4-hydroxy-1-(2-thiomorpholin-4-ylethyl)pyrrolidin-2-one
CID 106326869
potassium;hydride;2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide
CID 174987008
3-(4-hydroxy-2-oxopyrrolidin-1-yl)propanamide
CID 3052160
2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide;methanesulfonic acid
CID 175196309

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile?
The IUPAC name of 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile (CID 168702821) is 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile is N#CCC(=C(C#N)C#N)N1CC(O)CC1=O.
What is the InChIKey of 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile?
The InChIKey is QUYKKNMPEYKZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c11-2-1-9(7(4-12)5-13)14-6-8(15)3-10(14)16/h8,15H,1,3,6H2.
What are the key properties of 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile?
2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile has a molecular weight of 216.20 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 168702821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).