3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile

C8H6N2O — CID 131602880

IUPAC3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile
SMILESN#CC=Cc1ccc(=O)[nH]c1
InChIInChI=1S/C8H6N2O/c9-5-1-2-7-3-4-8(11)10-6-7/h1-4,6H,(H,10,11)
InChIKeyBZRZABHYIRZBJA-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.91
Rot. Bonds1

About 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile

3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile (PubChem CID 131602880) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile
PubChem CID131602880
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile
SMILESN#CC=Cc1ccc(=O)[nH]c1
InChIInChI=1S/C8H6N2O/c9-5-1-2-7-3-4-8(11)10-6-7/h1-4,6H,(H,10,11)
InChIKeyBZRZABHYIRZBJA-UHFFFAOYSA-N
XLogP0.91
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.91
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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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile (CID 131602880) is 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile is N#CC=Cc1ccc(=O)[nH]c1.
What is the InChIKey of 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile?
The InChIKey is BZRZABHYIRZBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c9-5-1-2-7-3-4-8(11)10-6-7/h1-4,6H,(H,10,11).
What are the key properties of 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile?
3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile has a molecular weight of 146.15 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 131602880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).