4-(2-oxoindol-3-yl)but-2-enenitrile

C12H8N2O — CID 175361893

IUPAC4-(2-oxoindol-3-yl)but-2-enenitrile
SMILESN#CC=CCC1=c2ccccc2=NC1=O
InChIInChI=1S/C12H8N2O/c13-8-4-3-6-10-9-5-1-2-7-11(9)14-12(10)15/h1-5,7H,6H2
InChIKeyVOYUPLOJJJCXLI-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.47
Rot. Bonds2

About 4-(2-oxoindol-3-yl)but-2-enenitrile

4-(2-oxoindol-3-yl)but-2-enenitrile (PubChem CID 175361893) has the molecular formula C12H8N2O and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-(2-oxoindol-3-yl)but-2-enenitrile.

Molecular Properties

Compound Name4-(2-oxoindol-3-yl)but-2-enenitrile
PubChem CID175361893
Molecular FormulaC12H8N2O
Molecular Weight196.21 g/mol
Exact Mass196.06
IUPAC Name4-(2-oxoindol-3-yl)but-2-enenitrile
SMILESN#CC=CCC1=c2ccccc2=NC1=O
InChIInChI=1S/C12H8N2O/c13-8-4-3-6-10-9-5-1-2-7-11(9)14-12(10)15/h1-5,7H,6H2
InChIKeyVOYUPLOJJJCXLI-UHFFFAOYSA-N
XLogP0.47
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxoindol-3-yl)but-2-enenitrile?
The IUPAC name of 4-(2-oxoindol-3-yl)but-2-enenitrile (CID 175361893) is 4-(2-oxoindol-3-yl)but-2-enenitrile.
What is the SMILES notation for 4-(2-oxoindol-3-yl)but-2-enenitrile?
The canonical SMILES for 4-(2-oxoindol-3-yl)but-2-enenitrile is N#CC=CCC1=c2ccccc2=NC1=O.
What is the InChIKey of 4-(2-oxoindol-3-yl)but-2-enenitrile?
The InChIKey is VOYUPLOJJJCXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O/c13-8-4-3-6-10-9-5-1-2-7-11(9)14-12(10)15/h1-5,7H,6H2.
What are the key properties of 4-(2-oxoindol-3-yl)but-2-enenitrile?
4-(2-oxoindol-3-yl)but-2-enenitrile has a molecular weight of 196.21 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxoindol-3-yl)but-2-enenitrile is sourced from PubChem (CID 175361893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).