2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile

C15H14N4O — CID 168544160

IUPAC2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1CN1CCCC1=O
InChIInChI=1S/C15H14N4O/c16-8-12(9-17)10-18-14-5-2-1-4-13(14)11-19-7-3-6-15(19)20/h1-2,4-5,10,18H,3,6-7,11H2
InChIKeyOQBKHBAIOHSFKP-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.15
Rot. Bonds4

About 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile

2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile (PubChem CID 168544160) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile
PubChem CID168544160
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1CN1CCCC1=O
InChIInChI=1S/C15H14N4O/c16-8-12(9-17)10-18-14-5-2-1-4-13(14)11-19-7-3-6-15(19)20/h1-2,4-5,10,18H,3,6-7,11H2
InChIKeyOQBKHBAIOHSFKP-UHFFFAOYSA-N
XLogP2.15
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile
CID 169340557
2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile
CID 168545313
2-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 113314919
dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate
CID 168568234
3-chloro-6-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyridine-2-carbonitrile
CID 133350980
1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one
CID 146144993
1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052596
1-(2-nitrophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38885126
1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile (CID 168544160) is 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccccc1CN1CCCC1=O.
What is the InChIKey of 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile?
The InChIKey is OQBKHBAIOHSFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c16-8-12(9-17)10-18-14-5-2-1-4-13(14)11-19-7-3-6-15(19)20/h1-2,4-5,10,18H,3,6-7,11H2.
What are the key properties of 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile?
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile has a molecular weight of 266.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).