2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one

C12H15BrO — CID 121000550

IUPAC2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)(C)Br)c1
InChIInChI=1S/C12H15BrO/c1-8-5-6-9(2)10(7-8)11(14)12(3,4)13/h5-7H,1-4H3
InChIKeyLXDSJTGMFKBIDC-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.66
Rot. Bonds2

About 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one

2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one (PubChem CID 121000550) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one
PubChem CID121000550
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)(C)Br)c1
InChIInChI=1S/C12H15BrO/c1-8-5-6-9(2)10(7-8)11(14)12(3,4)13/h5-7H,1-4H3
InChIKeyLXDSJTGMFKBIDC-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566560
2-(dimethylamino)-1-(2,5-dimethylphenyl)-2-ethylbutan-1-one
CID 79064819
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
N,N-diethyl-2,5-dimethylbenzamide
CID 15621070
2,5-dimethylbenzoyl isocyanate
CID 83529649
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
N-(2,3-dihydroxy-2-methylpropyl)-2,5-dimethylbenzamide
CID 66168188
2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
CID 173266764
N-(3-amino-2,2-dimethylpropyl)-N,2,5-trimethylbenzamide
CID 79652780
N',2,5-trimethylbenzohydrazide
CID 116846828
N-(2-amino-2-methylpropyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 119628325

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one?
The IUPAC name of 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one (CID 121000550) is 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one is Cc1ccc(C)c(C(=O)C(C)(C)Br)c1.
What is the InChIKey of 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one?
The InChIKey is LXDSJTGMFKBIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-8-5-6-9(2)10(7-8)11(14)12(3,4)13/h5-7H,1-4H3.
What are the key properties of 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one?
2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one has a molecular weight of 255.15 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 121000550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).