1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

C12H13BrClNO2 — CID 168662547

IUPAC1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1c(N2CC(CO)CC2=O)ccc(Br)c1Cl
InChIInChI=1S/C12H13BrClNO2/c1-7-10(3-2-9(13)12(7)14)15-5-8(6-16)4-11(15)17/h2-3,8,16H,4-6H2,1H3
InChIKeyAKPDUFSBFSNEKK-UHFFFAOYSA-N
MW318.60 g/mol
LogP2.76
Rot. Bonds2

About 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168662547) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168662547
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC Name1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1c(N2CC(CO)CC2=O)ccc(Br)c1Cl
InChIInChI=1S/C12H13BrClNO2/c1-7-10(3-2-9(13)12(7)14)15-5-8(6-16)4-11(15)17/h2-3,8,16H,4-6H2,1H3
InChIKeyAKPDUFSBFSNEKK-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-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-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168661949
1-(3,4-dichloro-2-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663351
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505656
1-(2-amino-4,5-dibromophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663363
4-(hydroxymethyl)-1-(2-methylsulfonylphenyl)pyrrolidin-2-one
CID 168662518
1-(5-bromonaphthalen-1-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663904
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
1-(2-chloro-5-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663464
1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508979
1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 132593404
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168662547) is 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is Cc1c(N2CC(CO)CC2=O)ccc(Br)c1Cl.
What is the InChIKey of 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is AKPDUFSBFSNEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c1-7-10(3-2-9(13)12(7)14)15-5-8(6-16)4-11(15)17/h2-3,8,16H,4-6H2,1H3.
What are the key properties of 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 318.60 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168662547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).