4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C11H12N2O — CID 1485466

IUPAC4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(C)cc(C)c(C#N)c1=O
InChIInChI=1S/C11H12N2O/c1-4-5-13-9(3)6-8(2)10(7-12)11(13)14/h4,6H,1,5H2,2-3H3
InChIKeyHKAGKBWOPMRCET-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.52
Rot. Bonds2

About 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 1485466) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID1485466
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(C)cc(C)c(C#N)c1=O
InChIInChI=1S/C11H12N2O/c1-4-5-13-9(3)6-8(2)10(7-12)11(13)14/h4,6H,1,5H2,2-3H3
InChIKeyHKAGKBWOPMRCET-UHFFFAOYSA-N
XLogP1.52
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.52
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 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 1485466) is 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(C)cc(C)c(C#N)c1=O.
What is the InChIKey of 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is HKAGKBWOPMRCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-4-5-13-9(3)6-8(2)10(7-12)11(13)14/h4,6H,1,5H2,2-3H3.
What are the key properties of 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 1485466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).