4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one

C12H14ClNO2 — CID 168688327

IUPAC4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one
SMILESCc1cccc(CO)c1N1CC(Cl)CC1=O
InChIInChI=1S/C12H14ClNO2/c1-8-3-2-4-9(7-15)12(8)14-6-10(13)5-11(14)16/h2-4,10,15H,5-7H2,1H3
InChIKeyVEXVVIFFRXQKFQ-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.83
Rot. Bonds2

About 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one

4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one (PubChem CID 168688327) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one
PubChem CID168688327
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one
SMILESCc1cccc(CO)c1N1CC(Cl)CC1=O
InChIInChI=1S/C12H14ClNO2/c1-8-3-2-4-9(7-15)12(8)14-6-10(13)5-11(14)16/h2-4,10,15H,5-7H2,1H3
InChIKeyVEXVVIFFRXQKFQ-UHFFFAOYSA-N
XLogP1.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-[2-(hydroxymethyl)-6-methylphenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667352
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040
4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)pyrrolidin-2-one
CID 168688290
4-chloro-1-(2-iodo-3-methylphenyl)pyrrolidin-2-one
CID 168688338
N-(2,6-dichlorophenyl)-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186499
1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
CID 113186430
1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691551
1-(2-ethyl-6-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186377
N-cyclohexyl-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186367
4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 168688320

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one (CID 168688327) is 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one is Cc1cccc(CO)c1N1CC(Cl)CC1=O.
What is the InChIKey of 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one?
The InChIKey is VEXVVIFFRXQKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-3-2-4-9(7-15)12(8)14-6-10(13)5-11(14)16/h2-4,10,15H,5-7H2,1H3.
What are the key properties of 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one?
4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one has a molecular weight of 239.70 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 168688327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).