3-hexylpyrrolidine-2,5-dione;hydrochloride

C10H18ClNO2 — CID 70281671

IUPAC3-hexylpyrrolidine-2,5-dione;hydrochloride
SMILESCCCCCCC1CC(=O)NC1=O.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-2-3-4-5-6-8-7-9(12)11-10(8)13;/h8H,2-7H2,1H3,(H,11,12,13);1H
InChIKeyATYLQJHZMOASKL-UHFFFAOYSA-N
MW219.71 g/mol
LogP2.04
Rot. Bonds5

About 3-hexylpyrrolidine-2,5-dione;hydrochloride

3-hexylpyrrolidine-2,5-dione;hydrochloride (PubChem CID 70281671) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 3-hexylpyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-hexylpyrrolidine-2,5-dione;hydrochloride
PubChem CID70281671
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name3-hexylpyrrolidine-2,5-dione;hydrochloride
SMILESCCCCCCC1CC(=O)NC1=O.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-2-3-4-5-6-8-7-9(12)11-10(8)13;/h8H,2-7H2,1H3,(H,11,12,13);1H
InChIKeyATYLQJHZMOASKL-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylpyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of 3-hexylpyrrolidine-2,5-dione;hydrochloride (CID 70281671) is 3-hexylpyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for 3-hexylpyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for 3-hexylpyrrolidine-2,5-dione;hydrochloride is CCCCCCC1CC(=O)NC1=O.Cl.
What is the InChIKey of 3-hexylpyrrolidine-2,5-dione;hydrochloride?
The InChIKey is ATYLQJHZMOASKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.ClH/c1-2-3-4-5-6-8-7-9(12)11-10(8)13;/h8H,2-7H2,1H3,(H,11,12,13);1H.
What are the key properties of 3-hexylpyrrolidine-2,5-dione;hydrochloride?
3-hexylpyrrolidine-2,5-dione;hydrochloride has a molecular weight of 219.71 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylpyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 70281671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).