7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C10H16BrN3O2 — CID 114328869

IUPAC7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCC(C)(Br)C(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C10H16BrN3O2/c1-10(2,11)8(15)13-3-4-14-7(6-13)5-12-9(14)16/h7H,3-6H2,1-2H3,(H,12,16)
InChIKeyVOHROCOKFWMDLT-UHFFFAOYSA-N
MW290.16 g/mol
LogP0.40
Rot. Bonds1

About 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 114328869) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID114328869
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCC(C)(Br)C(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C10H16BrN3O2/c1-10(2,11)8(15)13-3-4-14-7(6-13)5-12-9(14)16/h7H,3-6H2,1-2H3,(H,12,16)
InChIKeyVOHROCOKFWMDLT-UHFFFAOYSA-N
XLogP0.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 114328869) is 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is CC(C)(Br)C(=O)N1CCN2C(=O)NCC2C1.
What is the InChIKey of 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is VOHROCOKFWMDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-10(2,11)8(15)13-3-4-14-7(6-13)5-12-9(14)16/h7H,3-6H2,1-2H3,(H,12,16).
What are the key properties of 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 290.16 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromo-2-methylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 114328869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).