3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one

C16H18BrNO2 — CID 77104194

IUPAC3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CC(O)(C3CC3)C2)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c1-11-2-3-12(14(17)8-11)4-7-15(19)18-9-16(20,10-18)13-5-6-13/h2-4,7-8,13,20H,5-6,9-10H2,1H3
InChIKeyRUTVVKXVHMYGOZ-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.75
Rot. Bonds3

About 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one

3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one (PubChem CID 77104194) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
PubChem CID77104194
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CC(O)(C3CC3)C2)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c1-11-2-3-12(14(17)8-11)4-7-15(19)18-9-16(20,10-18)13-5-6-13/h2-4,7-8,13,20H,5-6,9-10H2,1H3
InChIKeyRUTVVKXVHMYGOZ-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-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

(E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
CID 107406203
3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941768
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 77104242
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 77104225
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 77104404
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142
(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706744
3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 112708519
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one (CID 77104194) is 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one is Cc1ccc(C=CC(=O)N2CC(O)(C3CC3)C2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The InChIKey is RUTVVKXVHMYGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11-2-3-12(14(17)8-11)4-7-15(19)18-9-16(20,10-18)13-5-6-13/h2-4,7-8,13,20H,5-6,9-10H2,1H3.
What are the key properties of 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one?
3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one has a molecular weight of 336.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 77104194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).