1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone

C12H14BrNO — CID 130698613

IUPAC1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)C2CNC2)cc1Br
InChIInChI=1S/C12H14BrNO/c1-8-2-3-9(4-11(8)13)5-12(15)10-6-14-7-10/h2-4,10,14H,5-7H2,1H3
InChIKeyRMWQQROABLXHMC-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.09
Rot. Bonds3

About 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone

1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone (PubChem CID 130698613) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone
PubChem CID130698613
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)C2CNC2)cc1Br
InChIInChI=1S/C12H14BrNO/c1-8-2-3-9(4-11(8)13)5-12(15)10-6-14-7-10/h2-4,10,14H,5-7H2,1H3
InChIKeyRMWQQROABLXHMC-UHFFFAOYSA-N
XLogP2.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone
CID 164644463
1-(azetidin-3-yl)-2-(2-bromophenyl)ethanone
CID 116583679
3-[(3-bromo-4-methylphenyl)methoxy]azetidine
CID 131054196
1-(azetidin-3-yl)-2-(3,5-difluorophenyl)ethanone
CID 105411995
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methylphenyl)acetaldehyde
CID 54038789
2-(3-bromo-4-methylphenyl)ethanethioamide
CID 130704971
1-(azetidin-3-yl)-2-thiophen-3-ylethanone
CID 116583807
2-(4-methylphenyl)-1-piperidin-4-ylethanone
CID 82079035
1-cyclopropyl-2-(4-hydroxy-3-methylphenyl)ethanone
CID 118270884
2-(3-bromo-4-methylphenyl)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 99825541

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone?
The IUPAC name of 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone (CID 130698613) is 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone.
What is the SMILES notation for 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone?
The canonical SMILES for 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone is Cc1ccc(CC(=O)C2CNC2)cc1Br.
What is the InChIKey of 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone?
The InChIKey is RMWQQROABLXHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-8-2-3-9(4-11(8)13)5-12(15)10-6-14-7-10/h2-4,10,14H,5-7H2,1H3.
What are the key properties of 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone?
1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone has a molecular weight of 268.15 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-2-(3-bromo-4-methylphenyl)ethanone is sourced from PubChem (CID 130698613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).