1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione

C13H17NO3 — CID 18711323

IUPAC1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione
SMILESCC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17NO3/c1-9(15)11-4-2-10(3-5-11)8-14-12(16)6-7-13(14)17/h6-7,10-11H,2-5,8H2,1H3
InChIKeyCMXBDPSUJGOYRI-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.31
Rot. Bonds3

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

1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione (PubChem CID 18711323) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione
PubChem CID18711323
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione
SMILESCC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17NO3/c1-9(15)11-4-2-10(3-5-11)8-14-12(16)6-7-13(14)17/h6-7,10-11H,2-5,8H2,1H3
InChIKeyCMXBDPSUJGOYRI-UHFFFAOYSA-N
XLogP1.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.31
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)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione (CID 18711323) is 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione is CC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione?
The InChIKey is CMXBDPSUJGOYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)11-4-2-10(3-5-11)8-14-12(16)6-7-13(14)17/h6-7,10-11H,2-5,8H2,1H3.
What are the key properties of 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione?
1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione has a molecular weight of 235.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 18711323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).