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

C15H17BrN2O3 — CID 82859125

IUPAC2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1cc(N2C(=O)C3CCCN3C(=O)C2C)ccc1Br
InChIInChI=1S/C15H17BrN2O3/c1-9-14(19)17-7-3-4-12(17)15(20)18(9)10-5-6-11(16)13(8-10)21-2/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyDAZITKYDZFNDRX-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.18
Rot. Bonds2

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

2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 82859125) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID82859125
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1cc(N2C(=O)C3CCCN3C(=O)C2C)ccc1Br
InChIInChI=1S/C15H17BrN2O3/c1-9-14(19)17-7-3-4-12(17)15(20)18(9)10-5-6-11(16)13(8-10)21-2/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyDAZITKYDZFNDRX-UHFFFAOYSA-N
XLogP2.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 82859125) is 2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is COc1cc(N2C(=O)C3CCCN3C(=O)C2C)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is DAZITKYDZFNDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-9-14(19)17-7-3-4-12(17)15(20)18(9)10-5-6-11(16)13(8-10)21-2/h5-6,8-9,12H,3-4,7H2,1-2H3.
What are the key properties of 2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 353.22 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 82859125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).