6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile

C12H14N2O3 — CID 70494779

IUPAC6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile
SMILESCCCOCC(=O)c1cc(C#N)c(=O)[nH]c1C
InChIInChI=1S/C12H14N2O3/c1-3-4-17-7-11(15)10-5-9(6-13)12(16)14-8(10)2/h5H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyFTVVWSPJWZHCNV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.16
Rot. Bonds5

About 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile

6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile (PubChem CID 70494779) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile
PubChem CID70494779
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile
SMILESCCCOCC(=O)c1cc(C#N)c(=O)[nH]c1C
InChIInChI=1S/C12H14N2O3/c1-3-4-17-7-11(15)10-5-9(6-13)12(16)14-8(10)2/h5H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyFTVVWSPJWZHCNV-UHFFFAOYSA-N
XLogP1.16
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile (CID 70494779) is 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile is CCCOCC(=O)c1cc(C#N)c(=O)[nH]c1C.
What is the InChIKey of 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile?
The InChIKey is FTVVWSPJWZHCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-4-17-7-11(15)10-5-9(6-13)12(16)14-8(10)2/h5H,3-4,7H2,1-2H3,(H,14,16).
What are the key properties of 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile?
6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile has a molecular weight of 234.25 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-5-(2-propoxyacetyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 70494779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).