1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone

C12H13BrO — CID 114974638

IUPAC1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
SMILESCc1cc(C(=O)CC2CC2)ccc1Br
InChIInChI=1S/C12H13BrO/c1-8-6-10(4-5-11(8)13)12(14)7-9-2-3-9/h4-6,9H,2-3,7H2,1H3
InChIKeyUYVKKAIFWWFPEG-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.74
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone

1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone (PubChem CID 114974638) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
PubChem CID114974638
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
SMILESCc1cc(C(=O)CC2CC2)ccc1Br
InChIInChI=1S/C12H13BrO/c1-8-6-10(4-5-11(8)13)12(14)7-9-2-3-9/h4-6,9H,2-3,7H2,1H3
InChIKeyUYVKKAIFWWFPEG-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-(cyclopropylmethyl)-N,3-dimethylbenzamide
CID 115770194
1-(4-bromo-3-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 115798746
2-cyclohexyl-1-(4-fluoro-3-methylphenyl)ethanone
CID 55096170
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272
2-cyclopropyl-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 83057486
(4-bromo-3-methylphenyl)-cyclobutylmethanone
CID 115811405
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050
(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
CID 82553719
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347
1-(4-bromophenyl)-2-cyclobutylethanone
CID 65458564
2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid
CID 113396633

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone (CID 114974638) is 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone is Cc1cc(C(=O)CC2CC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone?
The InChIKey is UYVKKAIFWWFPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-8-6-10(4-5-11(8)13)12(14)7-9-2-3-9/h4-6,9H,2-3,7H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone?
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone has a molecular weight of 253.14 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone is sourced from PubChem (CID 114974638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).