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

C11H8N2O — CID 72810057

IUPAC2-(3-oxoisoindol-1-ylidene)propanenitrile
SMILESCC(C#N)=C1NC(=O)c2ccccc21
InChIInChI=1S/C11H8N2O/c1-7(6-12)10-8-4-2-3-5-9(8)11(14)13-10/h2-5H,1H3,(H,13,14)
InChIKeyQOZSGFZFICWEAU-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.68
Rot. Bonds

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

2-(3-oxoisoindol-1-ylidene)propanenitrile (PubChem CID 72810057) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-(3-oxoisoindol-1-ylidene)propanenitrile.

Molecular Properties

Compound Name2-(3-oxoisoindol-1-ylidene)propanenitrile
PubChem CID72810057
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name2-(3-oxoisoindol-1-ylidene)propanenitrile
SMILESCC(C#N)=C1NC(=O)c2ccccc21
InChIInChI=1S/C11H8N2O/c1-7(6-12)10-8-4-2-3-5-9(8)11(14)13-10/h2-5H,1H3,(H,13,14)
InChIKeyQOZSGFZFICWEAU-UHFFFAOYSA-N
XLogP1.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.68
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)-3-phenylpropanenitrile
CID 91526450
2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide
CID 57251333
bromomethane;isoindole-1,3-dione
CID 158684384
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
CID 157233017
CID 157233017
dipotassium;hydride;isoindole-1,3-dione
CID 173033461
chloroform;isoindole-1,3-dione
CID 157323823

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxoisoindol-1-ylidene)propanenitrile?
The IUPAC name of 2-(3-oxoisoindol-1-ylidene)propanenitrile (CID 72810057) is 2-(3-oxoisoindol-1-ylidene)propanenitrile.
What is the SMILES notation for 2-(3-oxoisoindol-1-ylidene)propanenitrile?
The canonical SMILES for 2-(3-oxoisoindol-1-ylidene)propanenitrile is CC(C#N)=C1NC(=O)c2ccccc21.
What is the InChIKey of 2-(3-oxoisoindol-1-ylidene)propanenitrile?
The InChIKey is QOZSGFZFICWEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-7(6-12)10-8-4-2-3-5-9(8)11(14)13-10/h2-5H,1H3,(H,13,14).
What are the key properties of 2-(3-oxoisoindol-1-ylidene)propanenitrile?
2-(3-oxoisoindol-1-ylidene)propanenitrile has a molecular weight of 184.20 g/mol, XLogP of 1.68, 0 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)propanenitrile is sourced from PubChem (CID 72810057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).