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

C14H15BrN4O2 — CID 118599144

IUPAC2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile
SMILESCc1cc(Br)c(=O)n2c1C(=O)NC21CCN(CC#N)CC1
InChIInChI=1S/C14H15BrN4O2/c1-9-8-10(15)13(21)19-11(9)12(20)17-14(19)2-5-18(6-3-14)7-4-16/h8H,2-3,5-7H2,1H3,(H,17,20)
InChIKeyORYBNOYEDAQOLT-UHFFFAOYSA-N
MW351.20 g/mol
LogP0.93
Rot. Bonds1

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

2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile (PubChem CID 118599144) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile
PubChem CID118599144
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile
SMILESCc1cc(Br)c(=O)n2c1C(=O)NC21CCN(CC#N)CC1
InChIInChI=1S/C14H15BrN4O2/c1-9-8-10(15)13(21)19-11(9)12(20)17-14(19)2-5-18(6-3-14)7-4-16/h8H,2-3,5-7H2,1H3,(H,17,20)
InChIKeyORYBNOYEDAQOLT-UHFFFAOYSA-N
XLogP0.93
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile (CID 118599144) is 2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile is Cc1cc(Br)c(=O)n2c1C(=O)NC21CCN(CC#N)CC1.
What is the InChIKey of 2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile?
The InChIKey is ORYBNOYEDAQOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-9-8-10(15)13(21)19-11(9)12(20)17-14(19)2-5-18(6-3-14)7-4-16/h8H,2-3,5-7H2,1H3,(H,17,20).
What are the key properties of 2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile?
2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile has a molecular weight of 351.20 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)acetonitrile is sourced from PubChem (CID 118599144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).