1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione

C17H22N2O4 — CID 4989370

IUPAC1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione
SMILESCC(CN1C(=O)C=CC1=O)CC(C)(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H22N2O4/c1-12(11-19-15(22)6-7-16(19)23)10-17(2,3)8-9-18-13(20)4-5-14(18)21/h4-7,12H,8-11H2,1-3H3
InChIKeyMBRZODAIDIMWFX-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.28
Rot. Bonds7

About 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione

1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione (PubChem CID 4989370) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione
PubChem CID4989370
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione
SMILESCC(CN1C(=O)C=CC1=O)CC(C)(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H22N2O4/c1-12(11-19-15(22)6-7-16(19)23)10-17(2,3)8-9-18-13(20)4-5-14(18)21/h4-7,12H,8-11H2,1-3H3
InChIKeyMBRZODAIDIMWFX-UHFFFAOYSA-N
XLogP1.28
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione (CID 4989370) is 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione is CC(CN1C(=O)C=CC1=O)CC(C)(C)CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione?
The InChIKey is MBRZODAIDIMWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(11-19-15(22)6-7-16(19)23)10-17(2,3)8-9-18-13(20)4-5-14(18)21/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione?
1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione has a molecular weight of 318.37 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexyl]pyrrole-2,5-dione is sourced from PubChem (CID 4989370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).