4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile

C13H8N4O — CID 107794229

IUPAC4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2CC(C#N)CC2=O)cc1C#N
InChIInChI=1S/C13H8N4O/c14-5-9-3-13(18)17(8-9)12-2-1-10(6-15)11(4-12)7-16/h1-2,4,9H,3,8H2
InChIKeyHVXPMYPCZMLQCC-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.31
Rot. Bonds1

About 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile

4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile (PubChem CID 107794229) has the molecular formula C13H8N4O and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
PubChem CID107794229
Molecular FormulaC13H8N4O
Molecular Weight236.23 g/mol
Exact Mass236.07
IUPAC Name4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2CC(C#N)CC2=O)cc1C#N
InChIInChI=1S/C13H8N4O/c14-5-9-3-13(18)17(8-9)12-2-1-10(6-15)11(4-12)7-16/h1-2,4,9H,3,8H2
InChIKeyHVXPMYPCZMLQCC-UHFFFAOYSA-N
XLogP1.31
TPSA91.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile
CID 42260431
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
CID 114250549
1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115379167
1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
CID 82042476
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
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-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 168660667
1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115911729
4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168699726

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile (CID 107794229) is 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(N2CC(C#N)CC2=O)cc1C#N.
What is the InChIKey of 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile?
The InChIKey is HVXPMYPCZMLQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O/c14-5-9-3-13(18)17(8-9)12-2-1-10(6-15)11(4-12)7-16/h1-2,4,9H,3,8H2.
What are the key properties of 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile?
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile has a molecular weight of 236.23 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107794229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).