(4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C7H7BrN2O2 — CID 163058059

IUPAC(4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@H](O)n2cc(Br)cc21
InChIInChI=1S/C7H7BrN2O2/c8-4-1-5-7(12)9-2-6(11)10(5)3-4/h1,3,6,11H,2H2,(H,9,12)/t6-/m0/s1
InChIKeyOBNHKRQJEMDNIG-LURJTMIESA-N
MW231.05 g/mol
LogP0.48
Rot. Bonds

About (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 163058059) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID163058059
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name(4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@H](O)n2cc(Br)cc21
InChIInChI=1S/C7H7BrN2O2/c8-4-1-5-7(12)9-2-6(11)10(5)3-4/h1,3,6,11H,2H2,(H,9,12)/t6-/m0/s1
InChIKeyOBNHKRQJEMDNIG-LURJTMIESA-N
XLogP0.48
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 163058059) is (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C1NC[C@H](O)n2cc(Br)cc21.
What is the InChIKey of (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is OBNHKRQJEMDNIG-LURJTMIESA-N. The full InChI is InChI=1S/C7H7BrN2O2/c8-4-1-5-7(12)9-2-6(11)10(5)3-4/h1,3,6,11H,2H2,(H,9,12)/t6-/m0/s1.
What are the key properties of (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 231.05 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 163058059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).