6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione

C15H17BrN2O2 — CID 162431050

IUPAC6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione
SMILESCCC1=CC2(CCC1)NC(=O)c1c(C)cc(Br)c(=O)n12
InChIInChI=1S/C15H17BrN2O2/c1-3-10-5-4-6-15(8-10)17-13(19)12-9(2)7-11(16)14(20)18(12)15/h7-8H,3-6H2,1-2H3,(H,17,19)
InChIKeyYPPATQZJRJWPSB-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.84
Rot. Bonds1

About 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione

6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione (PubChem CID 162431050) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione.

Molecular Properties

Compound Name6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione
PubChem CID162431050
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione
SMILESCCC1=CC2(CCC1)NC(=O)c1c(C)cc(Br)c(=O)n12
InChIInChI=1S/C15H17BrN2O2/c1-3-10-5-4-6-15(8-10)17-13(19)12-9(2)7-11(16)14(20)18(12)15/h7-8H,3-6H2,1-2H3,(H,17,19)
InChIKeyYPPATQZJRJWPSB-UHFFFAOYSA-N
XLogP2.84
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione?
The IUPAC name of 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione (CID 162431050) is 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione.
What is the SMILES notation for 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione?
The canonical SMILES for 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione is CCC1=CC2(CCC1)NC(=O)c1c(C)cc(Br)c(=O)n12.
What is the InChIKey of 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione?
The InChIKey is YPPATQZJRJWPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-3-10-5-4-6-15(8-10)17-13(19)12-9(2)7-11(16)14(20)18(12)15/h7-8H,3-6H2,1-2H3,(H,17,19).
What are the key properties of 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione?
6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione has a molecular weight of 337.22 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-ethyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione is sourced from PubChem (CID 162431050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).