1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione

C11H18ClNO2 — CID 62227239

IUPAC1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCCCCCCl)C1=O
InChIInChI=1S/C11H18ClNO2/c1-9-8-10(14)13(11(9)15)7-5-3-2-4-6-12/h9H,2-8H2,1H3
InChIKeyOBCDZHJXFGJQNX-UHFFFAOYSA-N
MW231.72 g/mol
LogP2.18
Rot. Bonds6

About 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione

1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione (PubChem CID 62227239) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione
PubChem CID62227239
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCCCCCCl)C1=O
InChIInChI=1S/C11H18ClNO2/c1-9-8-10(14)13(11(9)15)7-5-3-2-4-6-12/h9H,2-8H2,1H3
InChIKeyOBCDZHJXFGJQNX-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione (CID 62227239) is 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(CCCCCCCl)C1=O.
What is the InChIKey of 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione?
The InChIKey is OBCDZHJXFGJQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-9-8-10(14)13(11(9)15)7-5-3-2-4-6-12/h9H,2-8H2,1H3.
What are the key properties of 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione?
1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione has a molecular weight of 231.72 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 62227239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).