2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C9H8N2O — CID 70438721

IUPAC2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1cccc(C#N)c1=O
InChIInChI=1S/C9H8N2O/c1-2-5-11-6-3-4-8(7-10)9(11)12/h2-4,6H,1,5H2
InChIKeyMDJPWNNDOPEWEL-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.91
Rot. Bonds2

About 2-oxo-1-prop-2-enylpyridine-3-carbonitrile

2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 70438721) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID70438721
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1cccc(C#N)c1=O
InChIInChI=1S/C9H8N2O/c1-2-5-11-6-3-4-8(7-10)9(11)12/h2-4,6H,1,5H2
InChIKeyMDJPWNNDOPEWEL-UHFFFAOYSA-N
XLogP0.91
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 70438721) is 2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1cccc(C#N)c1=O.
What is the InChIKey of 2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is MDJPWNNDOPEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-2-5-11-6-3-4-8(7-10)9(11)12/h2-4,6H,1,5H2.
What are the key properties of 2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 160.18 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 70438721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).