1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione

C16H23NO3 — CID 130180759

IUPAC1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione
SMILESCC(=O)C1CCCC(CCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H23NO3/c1-12(18)14-6-2-4-13(7-8-14)5-3-11-17-15(19)9-10-16(17)20/h9-10,13-14H,2-8,11H2,1H3
InChIKeyVRLBPVGTWRAJMZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.48
Rot. Bonds5

About 1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione

1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione (PubChem CID 130180759) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione
PubChem CID130180759
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione
SMILESCC(=O)C1CCCC(CCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H23NO3/c1-12(18)14-6-2-4-13(7-8-14)5-3-11-17-15(19)9-10-16(17)20/h9-10,13-14H,2-8,11H2,1H3
InChIKeyVRLBPVGTWRAJMZ-UHFFFAOYSA-N
XLogP2.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.48
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-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione (CID 130180759) is 1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione is CC(=O)C1CCCC(CCCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione?
The InChIKey is VRLBPVGTWRAJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(18)14-6-2-4-13(7-8-14)5-3-11-17-15(19)9-10-16(17)20/h9-10,13-14H,2-8,11H2,1H3.
What are the key properties of 1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione?
1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione has a molecular weight of 277.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetylcycloheptyl)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 130180759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).