5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile

C13H15BrN2O2 — CID 114203011

IUPAC5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile
SMILESCC1CC(Oc2cc(Br)cnc2C#N)CC(C)O1
InChIInChI=1S/C13H15BrN2O2/c1-8-3-11(4-9(2)17-8)18-13-5-10(14)7-16-12(13)6-15/h5,7-9,11H,3-4H2,1-2H3
InChIKeyDIWMOKIDSLYERE-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.05
Rot. Bonds2

About 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile

5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile (PubChem CID 114203011) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile
PubChem CID114203011
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile
SMILESCC1CC(Oc2cc(Br)cnc2C#N)CC(C)O1
InChIInChI=1S/C13H15BrN2O2/c1-8-3-11(4-9(2)17-8)18-13-5-10(14)7-16-12(13)6-15/h5,7-9,11H,3-4H2,1-2H3
InChIKeyDIWMOKIDSLYERE-UHFFFAOYSA-N
XLogP3.05
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile?
The IUPAC name of 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile (CID 114203011) is 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile.
What is the SMILES notation for 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile?
The canonical SMILES for 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile is CC1CC(Oc2cc(Br)cnc2C#N)CC(C)O1.
What is the InChIKey of 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile?
The InChIKey is DIWMOKIDSLYERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8-3-11(4-9(2)17-8)18-13-5-10(14)7-16-12(13)6-15/h5,7-9,11H,3-4H2,1-2H3.
What are the key properties of 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile?
5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile has a molecular weight of 311.18 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,6-dimethyloxan-4-yl)oxypyridine-2-carbonitrile is sourced from PubChem (CID 114203011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).