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

C16H19ClN2O2 — CID 79922775

IUPAC2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H19ClN2O2/c1-3-13-15(20)18-8-4-5-14(18)16(21)19(13)11-7-6-10(2)12(17)9-11/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyLNEVCZHTLMCYER-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.76
Rot. Bonds2

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

2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79922775) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79922775
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H19ClN2O2/c1-3-13-15(20)18-8-4-5-14(18)16(21)19(13)11-7-6-10(2)12(17)9-11/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyLNEVCZHTLMCYER-UHFFFAOYSA-N
XLogP2.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944685
3-ethyl-2-(4-iodophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79945180
2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924150
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)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79945107
3-ethyl-2-(4-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79917326
2-(2,3-dichlorophenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923672
1-(3-chloro-4-methylphenyl)-6-ethyl-3-methylpiperazine-2,5-dione
CID 64961652
2-(3-chloro-4-methylphenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564457
3-ethyl-2-(2-iodophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944619
2-(4-chlorophenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944755
2-(3-fluoro-4-methylphenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79918326

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79922775) is 2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCC1C(=O)N2CCCC2C(=O)N1c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is LNEVCZHTLMCYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-13-15(20)18-8-4-5-14(18)16(21)19(13)11-7-6-10(2)12(17)9-11/h6-7,9,13-14H,3-5,8H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 306.79 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79922775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).