1-tert-butyl-2-oxopyridine-3-carbonitrile

C10H12N2O — CID 82111417

IUPAC1-tert-butyl-2-oxopyridine-3-carbonitrile
SMILESCC(C)(C)n1cccc(C#N)c1=O
InChIInChI=1S/C10H12N2O/c1-10(2,3)12-6-4-5-8(7-11)9(12)13/h4-6H,1-3H3
InChIKeyDAUSUIWLXDGBQN-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.47
Rot. Bonds

About 1-tert-butyl-2-oxopyridine-3-carbonitrile

1-tert-butyl-2-oxopyridine-3-carbonitrile (PubChem CID 82111417) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-tert-butyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-2-oxopyridine-3-carbonitrile
PubChem CID82111417
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1-tert-butyl-2-oxopyridine-3-carbonitrile
SMILESCC(C)(C)n1cccc(C#N)c1=O
InChIInChI=1S/C10H12N2O/c1-10(2,3)12-6-4-5-8(7-11)9(12)13/h4-6H,1-3H3
InChIKeyDAUSUIWLXDGBQN-UHFFFAOYSA-N
XLogP1.47
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-tert-butyl-2-oxopyridine-3-carbonitrile (CID 82111417) is 1-tert-butyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-tert-butyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-tert-butyl-2-oxopyridine-3-carbonitrile is CC(C)(C)n1cccc(C#N)c1=O.
What is the InChIKey of 1-tert-butyl-2-oxopyridine-3-carbonitrile?
The InChIKey is DAUSUIWLXDGBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-10(2,3)12-6-4-5-8(7-11)9(12)13/h4-6H,1-3H3.
What are the key properties of 1-tert-butyl-2-oxopyridine-3-carbonitrile?
1-tert-butyl-2-oxopyridine-3-carbonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 82111417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).