2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile

C19H20N2O2 — CID 176538653

IUPAC2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile
SMILESCC1(C)CC(C)(C)C1OC1=c2ccc(=O)[nH]c2=C(C#N)C=C=C1
InChIInChI=1S/C19H20N2O2/c1-18(2)11-19(3,4)17(18)23-14-7-5-6-12(10-20)16-13(14)8-9-15(22)21-16/h6-9,17H,11H2,1-4H3,(H,21,22)
InChIKeyYIOPJNXREBZFQI-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.72
Rot. Bonds2

About 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile

2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile (PubChem CID 176538653) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile.

Molecular Properties

Compound Name2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile
PubChem CID176538653
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile
SMILESCC1(C)CC(C)(C)C1OC1=c2ccc(=O)[nH]c2=C(C#N)C=C=C1
InChIInChI=1S/C19H20N2O2/c1-18(2)11-19(3,4)17(18)23-14-7-5-6-12(10-20)16-13(14)8-9-15(22)21-16/h6-9,17H,11H2,1-4H3,(H,21,22)
InChIKeyYIOPJNXREBZFQI-UHFFFAOYSA-N
XLogP1.72
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile?
The IUPAC name of 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile (CID 176538653) is 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile.
What is the SMILES notation for 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile?
The canonical SMILES for 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile is CC1(C)CC(C)(C)C1OC1=c2ccc(=O)[nH]c2=C(C#N)C=C=C1.
What is the InChIKey of 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile?
The InChIKey is YIOPJNXREBZFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-18(2)11-19(3,4)17(18)23-14-7-5-6-12(10-20)16-13(14)8-9-15(22)21-16/h6-9,17H,11H2,1-4H3,(H,21,22).
What are the key properties of 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile?
2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-(2,2,4,4-tetramethylcyclobutyl)oxy-1H-cyclohepta[b]pyridine-9-carbonitrile is sourced from PubChem (CID 176538653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).