(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone

C12H14BrNO2 — CID 81112363

IUPAC(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CC(C)(O)C2)c1
InChIInChI=1S/C12H14BrNO2/c1-8-3-4-10(13)9(5-8)11(15)14-6-12(2,16)7-14/h3-5,16H,6-7H2,1-2H3
InChIKeyMVHAIAGNAPMARE-UHFFFAOYSA-N
MW284.15 g/mol
LogP1.96
Rot. Bonds1

About (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone

(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone (PubChem CID 81112363) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
PubChem CID81112363
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CC(C)(O)C2)c1
InChIInChI=1S/C12H14BrNO2/c1-8-3-4-10(13)9(5-8)11(15)14-6-12(2,16)7-14/h3-5,16H,6-7H2,1-2H3
InChIKeyMVHAIAGNAPMARE-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-amino-2-bromophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210502
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81110144
(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 80974460
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
(2-bromo-5-methylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114777027
(2-bromo-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812606
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone (CID 81112363) is (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone is Cc1ccc(Br)c(C(=O)N2CC(C)(O)C2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The InChIKey is MVHAIAGNAPMARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-3-4-10(13)9(5-8)11(15)14-6-12(2,16)7-14/h3-5,16H,6-7H2,1-2H3.
What are the key properties of (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone?
(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone has a molecular weight of 284.15 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 81112363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).