1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione

C13H20N2O2 — CID 67228821

IUPAC1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCN1CCCCCC1
InChIInChI=1S/C13H20N2O2/c16-12-6-7-13(17)15(12)11-5-10-14-8-3-1-2-4-9-14/h6-7H,1-5,8-11H2
InChIKeyZQCSTRNWHRFTGP-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.18
Rot. Bonds4

About 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione

1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione (PubChem CID 67228821) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione
PubChem CID67228821
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCN1CCCCCC1
InChIInChI=1S/C13H20N2O2/c16-12-6-7-13(17)15(12)11-5-10-14-8-3-1-2-4-9-14/h6-7H,1-5,8-11H2
InChIKeyZQCSTRNWHRFTGP-UHFFFAOYSA-N
XLogP1.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.18
H-Bond Donors ≤ 50
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 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione (CID 67228821) is 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione?
The InChIKey is ZQCSTRNWHRFTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-12-6-7-13(17)15(12)11-5-10-14-8-3-1-2-4-9-14/h6-7H,1-5,8-11H2.
What are the key properties of 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione?
1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 67228821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).