4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile

C11H12N2O — CID 2728467

IUPAC4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile
SMILESC=CCc1c(C)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C11H12N2O/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14)
InChIKeyFHDSHCANNCYFSK-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.59
Rot. Bonds2

About 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile

4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile (PubChem CID 2728467) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile
PubChem CID2728467
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile
SMILESC=CCc1c(C)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C11H12N2O/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14)
InChIKeyFHDSHCANNCYFSK-UHFFFAOYSA-N
XLogP1.59
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.59
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 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile (CID 2728467) is 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile is C=CCc1c(C)[nH]c(=O)c(C#N)c1C.
What is the InChIKey of 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile?
The InChIKey is FHDSHCANNCYFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14).
What are the key properties of 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile?
4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 2728467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).