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

C16H20N2O4 — CID 54225020

IUPAC1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione
SMILESCC(C)(CCCCCN1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C16H20N2O4/c1-16(2,18-14(21)8-9-15(18)22)10-4-3-5-11-17-12(19)6-7-13(17)20/h6-9H,3-5,10-11H2,1-2H3
InChIKeyQFGBLLSKUWWWEY-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.18
Rot. Bonds7

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

1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione (PubChem CID 54225020) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione
PubChem CID54225020
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione
SMILESCC(C)(CCCCCN1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C16H20N2O4/c1-16(2,18-14(21)8-9-15(18)22)10-4-3-5-11-17-12(19)6-7-13(17)20/h6-9H,3-5,10-11H2,1-2H3
InChIKeyQFGBLLSKUWWWEY-UHFFFAOYSA-N
XLogP1.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-methylheptyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione (CID 54225020) is 1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione is CC(C)(CCCCCN1C(=O)C=CC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione?
The InChIKey is QFGBLLSKUWWWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,18-14(21)8-9-15(18)22)10-4-3-5-11-17-12(19)6-7-13(17)20/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione?
1-[6-(2,5-dioxopyrrol-1-yl)-6-methylheptyl]pyrrole-2,5-dione has a molecular weight of 304.35 g/mol, XLogP of 1.18, 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)-6-methylheptyl]pyrrole-2,5-dione is sourced from PubChem (CID 54225020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).