3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one

C12H12BrClO — CID 169257033

IUPAC3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one
SMILESCc1cc(C2(C)CC(=O)C2)c(Cl)cc1Br
InChIInChI=1S/C12H12BrClO/c1-7-3-9(11(14)4-10(7)13)12(2)5-8(15)6-12/h3-4H,5-6H2,1-2H3
InChIKeyNDTZJPGBTZPMMY-UHFFFAOYSA-N
MW287.58 g/mol
LogP4.03
Rot. Bonds1

About 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one

3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one (PubChem CID 169257033) has the molecular formula C12H12BrClO and a molecular weight of 287.58 g/mol. Its IUPAC name is 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one
PubChem CID169257033
Molecular FormulaC12H12BrClO
Molecular Weight287.58 g/mol
Exact Mass285.98
IUPAC Name3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one
SMILESCc1cc(C2(C)CC(=O)C2)c(Cl)cc1Br
InChIInChI=1S/C12H12BrClO/c1-7-3-9(11(14)4-10(7)13)12(2)5-8(15)6-12/h3-4H,5-6H2,1-2H3
InChIKeyNDTZJPGBTZPMMY-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane
CID 169256907
6-bromo-1,1,4,4,7-pentamethylnaphthalene
CID 10956849
(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol
CID 59898695
1,5-dibromo-2-chloro-4-methylbenzene
CID 18927059
6-bromo-7-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene
CID 159044062
(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one
CID 69155443
4-bromo-2-chloro-5-methylbenzoyl chloride
CID 168975431
2-(4-bromo-2-chloro-5-methylphenyl)acetic acid
CID 121417177
3-(4-bromo-2-chloro-5-methylphenyl)bicyclo[3.1.0]hexane
CID 169256707
(E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one
CID 70308040
4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one
CID 82781522
7-bromo-4-chloro-6-methylchromen-2-one
CID 166609763

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one?
The IUPAC name of 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one (CID 169257033) is 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one.
What is the SMILES notation for 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one?
The canonical SMILES for 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one is Cc1cc(C2(C)CC(=O)C2)c(Cl)cc1Br.
What is the InChIKey of 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one?
The InChIKey is NDTZJPGBTZPMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO/c1-7-3-9(11(14)4-10(7)13)12(2)5-8(15)6-12/h3-4H,5-6H2,1-2H3.
What are the key properties of 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one?
3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one has a molecular weight of 287.58 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one is sourced from PubChem (CID 169257033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).