3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione

C13H19NO2 — CID 70347925

IUPAC3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione
SMILESCC1(C)CCCCC1(C)C1=CC(=O)NC1=O
InChIInChI=1S/C13H19NO2/c1-12(2)6-4-5-7-13(12,3)9-8-10(15)14-11(9)16/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyHGKDUMPTIXTCJU-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.18
Rot. Bonds1

About 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione

3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione (PubChem CID 70347925) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione
PubChem CID70347925
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione
SMILESCC1(C)CCCCC1(C)C1=CC(=O)NC1=O
InChIInChI=1S/C13H19NO2/c1-12(2)6-4-5-7-13(12,3)9-8-10(15)14-11(9)16/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyHGKDUMPTIXTCJU-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione (CID 70347925) is 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione is CC1(C)CCCCC1(C)C1=CC(=O)NC1=O.
What is the InChIKey of 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione?
The InChIKey is HGKDUMPTIXTCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-12(2)6-4-5-7-13(12,3)9-8-10(15)14-11(9)16/h8H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione?
3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione has a molecular weight of 221.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trimethylcyclohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 70347925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).