6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile

C12H12N2O3 — CID 70492361

IUPAC6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)cc1C(=O)CC(C)=O
InChIInChI=1S/C12H12N2O3/c1-3-10-9(11(16)4-7(2)15)5-8(6-13)12(17)14-10/h5H,3-4H2,1-2H3,(H,14,17)
InChIKeyQHEVBPIJSNRRGP-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.97
Rot. Bonds4

About 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile

6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile (PubChem CID 70492361) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile
PubChem CID70492361
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)cc1C(=O)CC(C)=O
InChIInChI=1S/C12H12N2O3/c1-3-10-9(11(16)4-7(2)15)5-8(6-13)12(17)14-10/h5H,3-4H2,1-2H3,(H,14,17)
InChIKeyQHEVBPIJSNRRGP-UHFFFAOYSA-N
XLogP0.97
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile (CID 70492361) is 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile is CCc1[nH]c(=O)c(C#N)cc1C(=O)CC(C)=O.
What is the InChIKey of 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile?
The InChIKey is QHEVBPIJSNRRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-3-10-9(11(16)4-7(2)15)5-8(6-13)12(17)14-10/h5H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile?
6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile has a molecular weight of 232.24 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-oxo-5-(3-oxobutanoyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 70492361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).