3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione

C12H20N2O2 — CID 65076585

IUPAC3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione
SMILESCCN1CCCC(C2CC(=O)NC2=O)CC1
InChIInChI=1S/C12H20N2O2/c1-2-14-6-3-4-9(5-7-14)10-8-11(15)13-12(10)16/h9-10H,2-8H2,1H3,(H,13,15,16)
InChIKeyDZZPAVLLZURXHO-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.77
Rot. Bonds2

About 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione

3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione (PubChem CID 65076585) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione
PubChem CID65076585
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione
SMILESCCN1CCCC(C2CC(=O)NC2=O)CC1
InChIInChI=1S/C12H20N2O2/c1-2-14-6-3-4-9(5-7-14)10-8-11(15)13-12(10)16/h9-10H,2-8H2,1H3,(H,13,15,16)
InChIKeyDZZPAVLLZURXHO-UHFFFAOYSA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione (CID 65076585) is 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione is CCN1CCCC(C2CC(=O)NC2=O)CC1.
What is the InChIKey of 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione?
The InChIKey is DZZPAVLLZURXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-14-6-3-4-9(5-7-14)10-8-11(15)13-12(10)16/h9-10H,2-8H2,1H3,(H,13,15,16).
What are the key properties of 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione?
3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylazepan-4-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 65076585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).