6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile

C10H12N2O — CID 12944925

IUPAC6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(C#N)c(=O)[nH]1
InChIInChI=1S/C10H12N2O/c1-10(2,3)8-5-4-7(6-11)9(13)12-8/h4-5H,1-3H3,(H,12,13)
InChIKeyGQRGMRVSJVMBMH-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.54
Rot. Bonds

About 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile

6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 12944925) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID12944925
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(C#N)c(=O)[nH]1
InChIInChI=1S/C10H12N2O/c1-10(2,3)8-5-4-7(6-11)9(13)12-8/h4-5H,1-3H3,(H,12,13)
InChIKeyGQRGMRVSJVMBMH-UHFFFAOYSA-N
XLogP1.54
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile (CID 12944925) is 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile is CC(C)(C)c1ccc(C#N)c(=O)[nH]1.
What is the InChIKey of 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is GQRGMRVSJVMBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-10(2,3)8-5-4-7(6-11)9(13)12-8/h4-5H,1-3H3,(H,12,13).
What are the key properties of 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile?
6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 12944925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).