2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C16H19BrN2O2 — CID 79924290

About 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79924290) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
• PubChem CID: 79924290
• Molecular Formula: C16H19BrN2O2
• Molecular Weight: 351.24 g/mol
• Exact Mass: 350.06
• IUPAC Name: 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
• SMILES: CCC1C(=O)N2CCCC2C(=O)N1Cc1cccc(Br)c1
• InChI: InChI=1S/C16H19BrN2O2/c1-2-13-15(20)18-8-4-7-14(18)16(21)19(13)10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10H2,1H3
• InChIKey: PPNVXQLMXRSSHM-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.24
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?

The IUPAC name of 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79924290) is 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?

The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCC1C(=O)N2CCCC2C(=O)N1Cc1cccc(Br)c1.

What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?

The InChIKey is PPNVXQLMXRSSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-2-13-15(20)18-8-4-7-14(18)16(21)19(13)10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10H2,1H3.

What are the key properties of 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?

2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 351.24 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79924290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).