2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C14H16BrClN2O — CID 113343618

IUPAC2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(Cc3ccc(Br)cc3Cl)CCN12
InChIInChI=1S/C14H16BrClN2O/c15-11-2-1-10(13(16)7-11)8-17-5-6-18-12(9-17)3-4-14(18)19/h1-2,7,12H,3-6,8-9H2
InChIKeyJFYZFRALYZFYPY-UHFFFAOYSA-N
MW343.65 g/mol
LogP2.91
Rot. Bonds2

About 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 113343618) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID113343618
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(Cc3ccc(Br)cc3Cl)CCN12
InChIInChI=1S/C14H16BrClN2O/c15-11-2-1-10(13(16)7-11)8-17-5-6-18-12(9-17)3-4-14(18)19/h1-2,7,12H,3-6,8-9H2
InChIKeyJFYZFRALYZFYPY-UHFFFAOYSA-N
XLogP2.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one with MolForge

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863802
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine
CID 115602343
2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103350000
2-[2-(4-bromophenoxy)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862695
1-[(4-bromo-2-chlorophenyl)methyl]-4-ethylpiperazine
CID 91800436
(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
1-[3-[(4-bromo-2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrrolidin-2-one
CID 68884109
1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119925159
2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile
CID 103912514
4-[(4-bromo-2-chlorophenyl)methyl]-2-ethylmorpholine
CID 115598233
4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 114902106

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 113343618) is 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(Cc3ccc(Br)cc3Cl)CCN12.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is JFYZFRALYZFYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c15-11-2-1-10(13(16)7-11)8-17-5-6-18-12(9-17)3-4-14(18)19/h1-2,7,12H,3-6,8-9H2.
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 343.65 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 113343618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).