(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C13H16BrNO2 — CID 103727013

IUPAC(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C13H16BrNO2/c1-9-10(4-3-5-11(9)14)12(16)15-7-6-13(2,17)8-15/h3-5,17H,6-8H2,1-2H3
InChIKeyHHOAWBRPFMLUES-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.35
Rot. Bonds1

About (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103727013) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103727013
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C13H16BrNO2/c1-9-10(4-3-5-11(9)14)12(16)15-7-6-13(2,17)8-15/h3-5,17H,6-8H2,1-2H3
InChIKeyHHOAWBRPFMLUES-UHFFFAOYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone 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-bromo-2-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250906
(3-bromo-2-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115683414
(3-hydroxy-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 82828823
(3-hydroxy-3-methylpyrrolidin-1-yl)-naphthalen-1-ylmethanone
CID 103726762
(2-tert-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820491
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
(4-bromo-3-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103855287
(2-bromo-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812606
(3-hydroxy-3-methylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 103355979
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
(3,5-dibromo-4-hydroxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 136518776
(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103727013) is (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is Cc1c(Br)cccc1C(=O)N1CCC(C)(O)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is HHOAWBRPFMLUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-10(4-3-5-11(9)14)12(16)15-7-6-13(2,17)8-15/h3-5,17H,6-8H2,1-2H3.
What are the key properties of (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 298.18 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103727013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).