4-chloro-1-hexylpyrrolidin-2-one

C10H18ClNO — CID 168687403

IUPAC4-chloro-1-hexylpyrrolidin-2-one
SMILESCCCCCCN1CC(Cl)CC1=O
InChIInChI=1S/C10H18ClNO/c1-2-3-4-5-6-12-8-9(11)7-10(12)13/h9H,2-8H2,1H3
InChIKeyPCEJPOYPIUYUNK-UHFFFAOYSA-N
MW203.71 g/mol
LogP2.41
Rot. Bonds5

About 4-chloro-1-hexylpyrrolidin-2-one

4-chloro-1-hexylpyrrolidin-2-one (PubChem CID 168687403) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is 4-chloro-1-hexylpyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-hexylpyrrolidin-2-one
PubChem CID168687403
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name4-chloro-1-hexylpyrrolidin-2-one
SMILESCCCCCCN1CC(Cl)CC1=O
InChIInChI=1S/C10H18ClNO/c1-2-3-4-5-6-12-8-9(11)7-10(12)13/h9H,2-8H2,1H3
InChIKeyPCEJPOYPIUYUNK-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 52.41
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'}

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Related Compounds

4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
4-(hydroxymethyl)-1-undecylpyrrolidin-2-one
CID 175080693
4-ethenyl-1-hexylpyrrolidin-2-one
CID 168684076
5-oxo-1-pentylpyrrolidine-3-sulfonyl chloride
CID 168711163
sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
CID 23662612
N-[3-(4-chloro-2-oxopyrrolidin-1-yl)propyl]acetamide
CID 168687350
4-chloro-1-octan-2-ylpyrrolidin-2-one
CID 168686949
(3S)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 7711163
4-chloro-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 168687507
sodium 1-butyl-5-oxopyrrolidine-3-carboxylate
CID 23662544

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-hexylpyrrolidin-2-one?
The IUPAC name of 4-chloro-1-hexylpyrrolidin-2-one (CID 168687403) is 4-chloro-1-hexylpyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-hexylpyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-hexylpyrrolidin-2-one is CCCCCCN1CC(Cl)CC1=O.
What is the InChIKey of 4-chloro-1-hexylpyrrolidin-2-one?
The InChIKey is PCEJPOYPIUYUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO/c1-2-3-4-5-6-12-8-9(11)7-10(12)13/h9H,2-8H2,1H3.
What are the key properties of 4-chloro-1-hexylpyrrolidin-2-one?
4-chloro-1-hexylpyrrolidin-2-one has a molecular weight of 203.71 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-hexylpyrrolidin-2-one is sourced from PubChem (CID 168687403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).