4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid

C13H14BrN3O3 — CID 79091572

IUPAC4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1N1CCN2C(=O)NCC2C1
InChIInChI=1S/C13H14BrN3O3/c14-8-1-2-10(12(18)19)11(5-8)16-3-4-17-9(7-16)6-15-13(17)20/h1-2,5,9H,3-4,6-7H2,(H,15,20)(H,18,19)
InChIKeyCDGGSRLMKACWGS-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.36
Rot. Bonds2

About 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid

4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid (PubChem CID 79091572) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
PubChem CID79091572
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1N1CCN2C(=O)NCC2C1
InChIInChI=1S/C13H14BrN3O3/c14-8-1-2-10(12(18)19)11(5-8)16-3-4-17-9(7-16)6-15-13(17)20/h1-2,5,9H,3-4,6-7H2,(H,15,20)(H,18,19)
InChIKeyCDGGSRLMKACWGS-UHFFFAOYSA-N
XLogP1.36
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid?
The IUPAC name of 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid (CID 79091572) is 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid is O=C(O)c1ccc(Br)cc1N1CCN2C(=O)NCC2C1.
What is the InChIKey of 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid?
The InChIKey is CDGGSRLMKACWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c14-8-1-2-10(12(18)19)11(5-8)16-3-4-17-9(7-16)6-15-13(17)20/h1-2,5,9H,3-4,6-7H2,(H,15,20)(H,18,19).
What are the key properties of 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid?
4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid has a molecular weight of 340.18 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid is sourced from PubChem (CID 79091572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).