3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione

C17H22N2O4 — CID 67882651

IUPAC3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCN2C(=O)C(C)=C(C)C2=O)C1=O
InChIInChI=1S/C17H22N2O4/c1-11-10-14(20)18(15(11)21)8-6-4-5-7-9-19-16(22)12(2)13(3)17(19)23/h10H,4-9H2,1-3H3
InChIKeyRNSJULBOYVOQFJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.57
Rot. Bonds7

About 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione

3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione (PubChem CID 67882651) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
PubChem CID67882651
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCN2C(=O)C(C)=C(C)C2=O)C1=O
InChIInChI=1S/C17H22N2O4/c1-11-10-14(20)18(15(11)21)8-6-4-5-7-9-19-16(22)12(2)13(3)17(19)23/h10H,4-9H2,1-3H3
InChIKeyRNSJULBOYVOQFJ-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione (CID 67882651) is 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione is CC1=CC(=O)N(CCCCCCN2C(=O)C(C)=C(C)C2=O)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione?
The InChIKey is RNSJULBOYVOQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-10-14(20)18(15(11)21)8-6-4-5-7-9-19-16(22)12(2)13(3)17(19)23/h10H,4-9H2,1-3H3.
What are the key properties of 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione?
3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione has a molecular weight of 318.37 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 67882651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).