6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile

C12H16N2O — CID 13020240

IUPAC6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC(C)(C)Cc1ccc(C#N)c(=O)[nH]1
InChIInChI=1S/C12H16N2O/c1-4-12(2,3)7-10-6-5-9(8-13)11(15)14-10/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyZJNLBBLJLZIAQI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.23
Rot. Bonds3

About 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile

6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 13020240) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID13020240
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC(C)(C)Cc1ccc(C#N)c(=O)[nH]1
InChIInChI=1S/C12H16N2O/c1-4-12(2,3)7-10-6-5-9(8-13)11(15)14-10/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyZJNLBBLJLZIAQI-UHFFFAOYSA-N
XLogP2.23
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 13020240) is 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile is CCC(C)(C)Cc1ccc(C#N)c(=O)[nH]1.
What is the InChIKey of 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is ZJNLBBLJLZIAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-4-12(2,3)7-10-6-5-9(8-13)11(15)14-10/h5-6H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile?
6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 13020240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).