4-chloro-1-octan-2-ylpyrrolidin-2-one

C12H22ClNO — CID 168686949

IUPAC4-chloro-1-octan-2-ylpyrrolidin-2-one
SMILESCCCCCCC(C)N1CC(Cl)CC1=O
InChIInChI=1S/C12H22ClNO/c1-3-4-5-6-7-10(2)14-9-11(13)8-12(14)15/h10-11H,3-9H2,1-2H3
InChIKeyMZNZUSTYBUDRPY-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.18
Rot. Bonds6

About 4-chloro-1-octan-2-ylpyrrolidin-2-one

4-chloro-1-octan-2-ylpyrrolidin-2-one (PubChem CID 168686949) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 4-chloro-1-octan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-octan-2-ylpyrrolidin-2-one
PubChem CID168686949
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name4-chloro-1-octan-2-ylpyrrolidin-2-one
SMILESCCCCCCC(C)N1CC(Cl)CC1=O
InChIInChI=1S/C12H22ClNO/c1-3-4-5-6-7-10(2)14-9-11(13)8-12(14)15/h10-11H,3-9H2,1-2H3
InChIKeyMZNZUSTYBUDRPY-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-1-octan-2-ylpyrrolidin-2-one 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 4-chloro-1-octan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-chloro-1-octan-2-ylpyrrolidin-2-one (CID 168686949) is 4-chloro-1-octan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-octan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-octan-2-ylpyrrolidin-2-one is CCCCCCC(C)N1CC(Cl)CC1=O.
What is the InChIKey of 4-chloro-1-octan-2-ylpyrrolidin-2-one?
The InChIKey is MZNZUSTYBUDRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-3-4-5-6-7-10(2)14-9-11(13)8-12(14)15/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-chloro-1-octan-2-ylpyrrolidin-2-one?
4-chloro-1-octan-2-ylpyrrolidin-2-one has a molecular weight of 231.77 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-octan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 168686949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).