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

C17H22N2O2 — CID 79924280

IUPAC2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCCCc1ccc(N2CC(=O)N3CCCC3C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-2-3-5-13-7-9-14(10-8-13)19-12-16(20)18-11-4-6-15(18)17(19)21/h7-10,15H,2-6,11-12H2,1H3
InChIKeyRIHCDPIEEMYPAC-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.37
Rot. Bonds4

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

2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79924280) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79924280
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCCCc1ccc(N2CC(=O)N3CCCC3C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-2-3-5-13-7-9-14(10-8-13)19-12-16(20)18-11-4-6-15(18)17(19)21/h7-10,15H,2-6,11-12H2,1H3
InChIKeyRIHCDPIEEMYPAC-UHFFFAOYSA-N
XLogP2.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79924280) is 2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCCCc1ccc(N2CC(=O)N3CCCC3C2=O)cc1.
What is the InChIKey of 2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is RIHCDPIEEMYPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-3-5-13-7-9-14(10-8-13)19-12-16(20)18-11-4-6-15(18)17(19)21/h7-10,15H,2-6,11-12H2,1H3.
What are the key properties of 2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 286.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79924280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).