2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile

C13H12N2O — CID 11816682

IUPAC2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile
SMILESC=CCC1(CC#N)C(=O)Nc2ccccc21
InChIInChI=1S/C13H12N2O/c1-2-7-13(8-9-14)10-5-3-4-6-11(10)15-12(13)16/h2-6H,1,7-8H2,(H,15,16)
InChIKeyUOLRIXZHMCUATO-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.37
Rot. Bonds3

About 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile

2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile (PubChem CID 11816682) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile
PubChem CID11816682
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile
SMILESC=CCC1(CC#N)C(=O)Nc2ccccc21
InChIInChI=1S/C13H12N2O/c1-2-7-13(8-9-14)10-5-3-4-6-11(10)15-12(13)16/h2-6H,1,7-8H2,(H,15,16)
InChIKeyUOLRIXZHMCUATO-UHFFFAOYSA-N
XLogP2.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile (CID 11816682) is 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile is C=CCC1(CC#N)C(=O)Nc2ccccc21.
What is the InChIKey of 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile?
The InChIKey is UOLRIXZHMCUATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-2-7-13(8-9-14)10-5-3-4-6-11(10)15-12(13)16/h2-6H,1,7-8H2,(H,15,16).
What are the key properties of 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile?
2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 11816682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).