2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile

C17H17N3O — CID 139381923

IUPAC2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile
SMILESC=C(C#N)/N=C/C(=C)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C17H17N3O/c1-13(11-19-14(2)10-18)16-7-5-15(6-8-16)12-20-9-3-4-17(20)21/h5-8,11H,1-4,9,12H2/b19-11+
InChIKeyJJXSPBVMTRKYCI-YBFXNURJSA-N
MW279.34 g/mol
LogP2.93
Rot. Bonds5

About 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile

2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile (PubChem CID 139381923) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile.

Molecular Properties

Compound Name2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile
PubChem CID139381923
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile
SMILESC=C(C#N)/N=C/C(=C)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C17H17N3O/c1-13(11-19-14(2)10-18)16-7-5-15(6-8-16)12-20-9-3-4-17(20)21/h5-8,11H,1-4,9,12H2/b19-11+
InChIKeyJJXSPBVMTRKYCI-YBFXNURJSA-N
XLogP2.93
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one
CID 153337833
N,N-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94870727
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]acetic acid
CID 119137095
N-methylsulfonyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 47232606
1-[[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 119564568
N'-[2-(4-chlorophenyl)acetyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzohydrazide
CID 30755522
4-[(2-oxopyrrolidin-1-yl)methyl]-N-propylbenzamide
CID 32745199
(2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
CID 94215841
(2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
CID 94215842
1-[[4-(methoxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 146669613
N-(4-methoxyphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 25482305
1-[[4-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 55555950

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile?
The IUPAC name of 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile (CID 139381923) is 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile.
What is the SMILES notation for 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile?
The canonical SMILES for 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile is C=C(C#N)/N=C/C(=C)c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile?
The InChIKey is JJXSPBVMTRKYCI-YBFXNURJSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13(11-19-14(2)10-18)16-7-5-15(6-8-16)12-20-9-3-4-17(20)21/h5-8,11H,1-4,9,12H2/b19-11+.
What are the key properties of 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile?
2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile has a molecular weight of 279.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile is sourced from PubChem (CID 139381923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).