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

C15H15BrN2O3 — CID 79927158

IUPAC2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C(CN1CC(=O)N2CCCC2C1=O)c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O3/c16-11-4-1-3-10(7-11)13(19)8-17-9-14(20)18-6-2-5-12(18)15(17)21/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeySBCCQXORPXILDS-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.47
Rot. Bonds3

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

2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79927158) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79927158
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C(CN1CC(=O)N2CCCC2C1=O)c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O3/c16-11-4-1-3-10(7-11)13(19)8-17-9-14(20)18-6-2-5-12(18)15(17)21/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeySBCCQXORPXILDS-UHFFFAOYSA-N
XLogP1.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79927045
1-[2-(3-bromophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018803
4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)methyl]benzamide
CID 92705567
3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide
CID 79926901
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113448954
1-(3-bromophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886122
1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 55049854
2-(2-hydroxyethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825034
N-[(5-bromo-2-methoxyphenyl)methyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272432
3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 79938669
1-(3-bromophenyl)-2-(4-ethoxypiperidin-1-yl)ethanone
CID 61215953
2-[2-(chloromethyl)prop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103065830

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79927158) is 2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C(CN1CC(=O)N2CCCC2C1=O)c1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is SBCCQXORPXILDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-11-4-1-3-10(7-11)13(19)8-17-9-14(20)18-6-2-5-12(18)15(17)21/h1,3-4,7,12H,2,5-6,8-9H2.
What are the key properties of 2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 351.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-2-oxoethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79927158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).