2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C16H19BrN2O2 — CID 79924150

IUPAC2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1c1cc(Br)ccc1C
InChIInChI=1S/C16H19BrN2O2/c1-3-12-15(20)18-8-4-5-13(18)16(21)19(12)14-9-11(17)7-6-10(14)2/h6-7,9,12-13H,3-5,8H2,1-2H3
InChIKeyLXQZEIPTTFCXGW-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.87
Rot. Bonds2

About 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79924150) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79924150
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1c1cc(Br)ccc1C
InChIInChI=1S/C16H19BrN2O2/c1-3-12-15(20)18-8-4-5-13(18)16(21)19(12)14-9-11(17)7-6-10(14)2/h6-7,9,12-13H,3-5,8H2,1-2H3
InChIKeyLXQZEIPTTFCXGW-UHFFFAOYSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dimethylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923413
2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79922775
3-ethyl-2-(2-iodophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944619
1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64963646
2-(2,3-dichlorophenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923672
3-ethyl-2-(4-iodophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79945180
2-(3-chlorophenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944685
2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924290
3-ethyl-2-(4-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79917326
2-(2,2-dicyclopropylethyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79925964
2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 81287182
3-ethyl-2-(1-methylpyrazol-3-yl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932739

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79924150) is 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCC1C(=O)N2CCCC2C(=O)N1c1cc(Br)ccc1C.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is LXQZEIPTTFCXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-3-12-15(20)18-8-4-5-13(18)16(21)19(12)14-9-11(17)7-6-10(14)2/h6-7,9,12-13H,3-5,8H2,1-2H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(5-bromo-2-methylphenyl)-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 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79924150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).