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

C13H19NO2 — CID 58589797

IUPAC1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione
SMILESCCC1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H19NO2/c1-2-10-3-5-11(6-4-10)9-14-12(15)7-8-13(14)16/h7-8,10-11H,2-6,9H2,1H3
InChIKeyRTANLZPOYCKCMD-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.13
Rot. Bonds3

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

1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione (PubChem CID 58589797) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione
PubChem CID58589797
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione
SMILESCCC1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H19NO2/c1-2-10-3-5-11(6-4-10)9-14-12(15)7-8-13(14)16/h7-8,10-11H,2-6,9H2,1H3
InChIKeyRTANLZPOYCKCMD-UHFFFAOYSA-N
XLogP2.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylcyclohexyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione (CID 58589797) is 1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione is CCC1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione?
The InChIKey is RTANLZPOYCKCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-10-3-5-11(6-4-10)9-14-12(15)7-8-13(14)16/h7-8,10-11H,2-6,9H2,1H3.
What are the key properties of 1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione?
1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione has a molecular weight of 221.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylcyclohexyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 58589797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).