3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile

C14H14BrClN4O2 — CID 118598732

IUPAC3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile
SMILESN#CCCN1CCC2(CC1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C14H14BrClN4O2/c15-9-8-10(16)11-12(21)18-14(20(11)13(9)22)2-6-19(7-3-14)5-1-4-17/h8H,1-3,5-7H2,(H,18,21)
InChIKeyAVSLUKLBRPNCDF-UHFFFAOYSA-N
MW385.65 g/mol
LogP1.67
Rot. Bonds2

About 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile

3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile (PubChem CID 118598732) has the molecular formula C14H14BrClN4O2 and a molecular weight of 385.65 g/mol. Its IUPAC name is 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile
PubChem CID118598732
Molecular FormulaC14H14BrClN4O2
Molecular Weight385.65 g/mol
Exact Mass384.00
IUPAC Name3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile
SMILESN#CCCN1CCC2(CC1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C14H14BrClN4O2/c15-9-8-10(16)11-12(21)18-14(20(11)13(9)22)2-6-19(7-3-14)5-1-4-17/h8H,1-3,5-7H2,(H,18,21)
InChIKeyAVSLUKLBRPNCDF-UHFFFAOYSA-N
XLogP1.67
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile?
The IUPAC name of 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile (CID 118598732) is 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile.
What is the SMILES notation for 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile?
The canonical SMILES for 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile is N#CCCN1CCC2(CC1)NC(=O)c1c(Cl)cc(Br)c(=O)n12.
What is the InChIKey of 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile?
The InChIKey is AVSLUKLBRPNCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O2/c15-9-8-10(16)11-12(21)18-14(20(11)13(9)22)2-6-19(7-3-14)5-1-4-17/h8H,1-3,5-7H2,(H,18,21).
What are the key properties of 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile?
3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile has a molecular weight of 385.65 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)propanenitrile is sourced from PubChem (CID 118598732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).