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

(S)-1-[(2S,4S)-4-(4-Cyano-phenylamino)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile
CID 44400485
N-(2-cyanophenyl)acetamide
CID 251992
2-cyano-N-(2-methylphenyl)acetamide
CID 304920
N-(4-cyanophenyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
CID 3155980
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3354062
1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6471175
N-(2-Methylphenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea
CID 24818661
1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 651502
N-(2-cyanophenyl)pentanamide
CID 2295226
N-(2-methylphenyl)-3-pyrrolidin-1-ylpropanamide;hydrochloride
CID 2902883
4-Aminomethyl-1-phenyl-2-pyrrolidinone
CID 132833
1-(4-Amino-2-methylphenyl)pyrrolidin-2-one
CID 249324

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).