2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile

C11H9N3O — CID 139381978

IUPAC2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile
SMILESC=C(C#N)/N=C/C(=C)c1ccc[nH]c1=O
InChIInChI=1S/C11H9N3O/c1-8(7-14-9(2)6-12)10-4-3-5-13-11(10)15/h3-5,7H,1-2H2,(H,13,15)/b14-7+
InChIKeyPFTWUFHROJDSIV-VGOFMYFVSA-N
MW199.21 g/mol
LogP1.50
Rot. Bonds3

About 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile

2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile (PubChem CID 139381978) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile.

Molecular Properties

Compound Name2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile
PubChem CID139381978
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile
SMILESC=C(C#N)/N=C/C(=C)c1ccc[nH]c1=O
InChIInChI=1S/C11H9N3O/c1-8(7-14-9(2)6-12)10-4-3-5-13-11(10)15/h3-5,7H,1-2H2,(H,13,15)/b14-7+
InChIKeyPFTWUFHROJDSIV-VGOFMYFVSA-N
XLogP1.50
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile?
The IUPAC name of 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile (CID 139381978) is 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile.
What is the SMILES notation for 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile?
The canonical SMILES for 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile is C=C(C#N)/N=C/C(=C)c1ccc[nH]c1=O.
What is the InChIKey of 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile?
The InChIKey is PFTWUFHROJDSIV-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H9N3O/c1-8(7-14-9(2)6-12)10-4-3-5-13-11(10)15/h3-5,7H,1-2H2,(H,13,15)/b14-7+.
What are the key properties of 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile?
2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile has a molecular weight of 199.21 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-1H-pyridin-3-yl)prop-2-enylideneamino]prop-2-enenitrile is sourced from PubChem (CID 139381978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).