1-(4-acetylcyclohexyl)pyrrole-2,5-dione

C12H15NO3 — CID 58664388

IUPAC1-(4-acetylcyclohexyl)pyrrole-2,5-dione
SMILESCC(=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO3/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16/h6-7,9-10H,2-5H2,1H3
InChIKeyRDALAKBXVBZLQB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.06
Rot. Bonds2

About 1-(4-acetylcyclohexyl)pyrrole-2,5-dione

1-(4-acetylcyclohexyl)pyrrole-2,5-dione (PubChem CID 58664388) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(4-acetylcyclohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-acetylcyclohexyl)pyrrole-2,5-dione
PubChem CID58664388
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(4-acetylcyclohexyl)pyrrole-2,5-dione
SMILESCC(=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO3/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16/h6-7,9-10H,2-5H2,1H3
InChIKeyRDALAKBXVBZLQB-UHFFFAOYSA-N
XLogP1.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.06
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-(4-acetylcyclohexyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-acetylcyclohexyl)pyrrole-2,5-dione (CID 58664388) is 1-(4-acetylcyclohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-acetylcyclohexyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-acetylcyclohexyl)pyrrole-2,5-dione is CC(=O)C1CCC(N2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-(4-acetylcyclohexyl)pyrrole-2,5-dione?
The InChIKey is RDALAKBXVBZLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16/h6-7,9-10H,2-5H2,1H3.
What are the key properties of 1-(4-acetylcyclohexyl)pyrrole-2,5-dione?
1-(4-acetylcyclohexyl)pyrrole-2,5-dione has a molecular weight of 221.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylcyclohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 58664388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).