2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C14H18BrN3O — CID 102814227

IUPAC2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNCc1cc(Br)cc(N2CCN3C(=O)CCC3C2)c1
InChIInChI=1S/C14H18BrN3O/c15-11-5-10(8-16)6-13(7-11)17-3-4-18-12(9-17)1-2-14(18)19/h5-7,12H,1-4,8-9,16H2
InChIKeyVIRYOJBGCLSYHY-UHFFFAOYSA-N
MW324.22 g/mol
LogP1.72
Rot. Bonds2

About 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 102814227) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID102814227
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNCc1cc(Br)cc(N2CCN3C(=O)CCC3C2)c1
InChIInChI=1S/C14H18BrN3O/c15-11-5-10(8-16)6-13(7-11)17-3-4-18-12(9-17)1-2-14(18)19/h5-7,12H,1-4,8-9,16H2
InChIKeyVIRYOJBGCLSYHY-UHFFFAOYSA-N
XLogP1.72
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 102814227) is 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is NCc1cc(Br)cc(N2CCN3C(=O)CCC3C2)c1.
What is the InChIKey of 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is VIRYOJBGCLSYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-11-5-10(8-16)6-13(7-11)17-3-4-18-12(9-17)1-2-14(18)19/h5-7,12H,1-4,8-9,16H2.
What are the key properties of 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 324.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 102814227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).