5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C9H8N2O2 — CID 2765476

IUPAC5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(=O)[nH]c1C
InChIInChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
InChIKeyBPHCKZKXAHIRPD-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.76
Rot. Bonds1

About 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 2765476) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID2765476
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(=O)[nH]c1C
InChIInChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
InChIKeyBPHCKZKXAHIRPD-UHFFFAOYSA-N
XLogP0.76
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 2765476) is 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(=O)[nH]c1C.
What is the InChIKey of 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is BPHCKZKXAHIRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13).
What are the key properties of 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 176.17 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 2765476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).