1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile

C11H14N2O2 — CID 90395539

IUPAC1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile
SMILESCOc1ccn(C(C)(C)C)c(=O)c1C#N
InChIInChI=1S/C11H14N2O2/c1-11(2,3)13-6-5-9(15-4)8(7-12)10(13)14/h5-6H,1-4H3
InChIKeyZKDIYTIZGRUWEX-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.48
Rot. Bonds1

About 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile

1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile (PubChem CID 90395539) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile
PubChem CID90395539
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile
SMILESCOc1ccn(C(C)(C)C)c(=O)c1C#N
InChIInChI=1S/C11H14N2O2/c1-11(2,3)13-6-5-9(15-4)8(7-12)10(13)14/h5-6H,1-4H3
InChIKeyZKDIYTIZGRUWEX-UHFFFAOYSA-N
XLogP1.48
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile (CID 90395539) is 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile is COc1ccn(C(C)(C)C)c(=O)c1C#N.
What is the InChIKey of 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile?
The InChIKey is ZKDIYTIZGRUWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-11(2,3)13-6-5-9(15-4)8(7-12)10(13)14/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile?
1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile has a molecular weight of 206.24 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methoxy-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 90395539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).