5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile

C13H14BrN3O — CID 128564697

IUPAC5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cnc1NC1CC12CCOCC2
InChIInChI=1S/C13H14BrN3O/c14-10-5-9(7-15)12(16-8-10)17-11-6-13(11)1-3-18-4-2-13/h5,8,11H,1-4,6H2,(H,16,17)
InChIKeySZCMGPPYDKOEDR-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.70
Rot. Bonds2

About 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile

5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile (PubChem CID 128564697) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile
PubChem CID128564697
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cnc1NC1CC12CCOCC2
InChIInChI=1S/C13H14BrN3O/c14-10-5-9(7-15)12(16-8-10)17-11-6-13(11)1-3-18-4-2-13/h5,8,11H,1-4,6H2,(H,16,17)
InChIKeySZCMGPPYDKOEDR-UHFFFAOYSA-N
XLogP2.70
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile (CID 128564697) is 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile is N#Cc1cc(Br)cnc1NC1CC12CCOCC2.
What is the InChIKey of 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile?
The InChIKey is SZCMGPPYDKOEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-10-5-9(7-15)12(16-8-10)17-11-6-13(11)1-3-18-4-2-13/h5,8,11H,1-4,6H2,(H,16,17).
What are the key properties of 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile?
5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile has a molecular weight of 308.18 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(6-oxaspiro[2.5]octan-2-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 128564697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).