2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile

C17H12N2O — CID 91526450

IUPAC2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)=C1NC(=O)c2ccccc21
InChIInChI=1S/C17H12N2O/c18-11-13(10-12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)17(20)19-16/h1-9H,10H2,(H,19,20)
InChIKeyNZZYUSDOKBMBSB-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.91
Rot. Bonds2

About 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile

2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile (PubChem CID 91526450) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile
PubChem CID91526450
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)=C1NC(=O)c2ccccc21
InChIInChI=1S/C17H12N2O/c18-11-13(10-12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)17(20)19-16/h1-9H,10H2,(H,19,20)
InChIKeyNZZYUSDOKBMBSB-UHFFFAOYSA-N
XLogP2.91
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxoisoindol-1-ylidene)propanenitrile
CID 72810057
2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide
CID 57251333
CID 157233017
CID 157233017
carbon dioxide;5-(3-phenyl-2-sulfanylidenepropyl)isoindole-1,3-dione
CID 163552635
2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile
CID 57201914
lithium isoindole-1,3-dione
CID 18764300
hydron;isoindole-1,3-dione
CID 174301362
isoindole-1,3-dione;phosphane
CID 89428738
CID 158403573
CID 158403573
isoindole-1,3-dione;phenol
CID 157178846
dichloromethane;isoindole-1,3-dione
CID 159399465
dipotassium;hydride;isoindole-1,3-dione
CID 173033461

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile?
The IUPAC name of 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile (CID 91526450) is 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile.
What is the SMILES notation for 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile?
The canonical SMILES for 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile is N#CC(Cc1ccccc1)=C1NC(=O)c2ccccc21.
What is the InChIKey of 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile?
The InChIKey is NZZYUSDOKBMBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c18-11-13(10-12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)17(20)19-16/h1-9H,10H2,(H,19,20).
What are the key properties of 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile?
2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile has a molecular weight of 260.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile is sourced from PubChem (CID 91526450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).