1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one

C12H14ClNO3 — CID 168689664

IUPAC1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1cc(CO)cc(CO)c1
InChIInChI=1S/C12H14ClNO3/c13-10-4-12(17)14(5-10)11-2-8(6-15)1-9(3-11)7-16/h1-3,10,15-16H,4-7H2
InChIKeySDGYVDVMGYOJQE-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.02
Rot. Bonds3

About 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one

1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one (PubChem CID 168689664) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
PubChem CID168689664
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1cc(CO)cc(CO)c1
InChIInChI=1S/C12H14ClNO3/c13-10-4-12(17)14(5-10)11-2-8(6-15)1-9(3-11)7-16/h1-3,10,15-16H,4-7H2
InChIKeySDGYVDVMGYOJQE-UHFFFAOYSA-N
XLogP1.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-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

1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168710420
4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168661123
1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719258
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698266
1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168509338
S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707095
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683014
4-chloro-1-(4-iodophenyl)pyrrolidin-2-one
CID 168689225
4-chloro-1-(4-sulfanylphenyl)pyrrolidin-2-one
CID 168689243
4-chloro-1-[4-(methoxymethyl)phenyl]pyrrolidin-2-one
CID 168687750

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one?
The IUPAC name of 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one (CID 168689664) is 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one is O=C1CC(Cl)CN1c1cc(CO)cc(CO)c1.
What is the InChIKey of 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one?
The InChIKey is SDGYVDVMGYOJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-10-4-12(17)14(5-10)11-2-8(6-15)1-9(3-11)7-16/h1-3,10,15-16H,4-7H2.
What are the key properties of 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one?
1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one has a molecular weight of 255.70 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168689664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).