1-(4-chlorobutyl)-5-methylpyrrolidin-2-one

C9H16ClNO — CID 130160492

IUPAC1-(4-chlorobutyl)-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CCCCCl
InChIInChI=1S/C9H16ClNO/c1-8-4-5-9(12)11(8)7-3-2-6-10/h8H,2-7H2,1H3
InChIKeyPZLRXSUWKMAPIG-UHFFFAOYSA-N
MW189.69 g/mol
LogP2.02
Rot. Bonds4

About 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one

1-(4-chlorobutyl)-5-methylpyrrolidin-2-one (PubChem CID 130160492) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chlorobutyl)-5-methylpyrrolidin-2-one
PubChem CID130160492
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name1-(4-chlorobutyl)-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CCCCCl
InChIInChI=1S/C9H16ClNO/c1-8-4-5-9(12)11(8)7-3-2-6-10/h8H,2-7H2,1H3
InChIKeyPZLRXSUWKMAPIG-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 52.02
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 1-(4-chlorobutyl)-5-methylpyrrolidin-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

Related Compounds

ethene;(5R)-5-methyl-1-propylpyrrolidin-2-one
CID 145214159
5-methyl-1-(2-nitrosoethyl)pyrrolidin-2-one
CID 137397074
(5R)-1-ethyl-5-methylpyrrolidin-2-one
CID 122427829
4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid
CID 59752145
6-methyl-1-(3-trimethoxysilylpropyl)piperidin-2-one
CID 141175664
1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
CID 19385519
1-[(5-chloropyrazin-2-yl)methyl]-5-methylpyrrolidin-2-one
CID 130598455
2-[2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 166506395
5-hydroxy-1-pentylpyrrolidin-2-one
CID 14686205
1-[(2,6-dichlorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 58733453
1-(3-chloropropyl)-2,5-dimethylpyrrolidine
CID 23091685
1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione
CID 62227239

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one?
The IUPAC name of 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one (CID 130160492) is 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one is CC1CCC(=O)N1CCCCCl.
What is the InChIKey of 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one?
The InChIKey is PZLRXSUWKMAPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-8-4-5-9(12)11(8)7-3-2-6-10/h8H,2-7H2,1H3.
What are the key properties of 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one?
1-(4-chlorobutyl)-5-methylpyrrolidin-2-one has a molecular weight of 189.69 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-5-methylpyrrolidin-2-one is sourced from PubChem (CID 130160492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).