2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one

C13H17BrO — CID 82487811

IUPAC2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
SMILESCc1ccc(C(C)C)cc1C(=O)C(C)Br
InChIInChI=1S/C13H17BrO/c1-8(2)11-6-5-9(3)12(7-11)13(15)10(4)14/h5-8,10H,1-4H3
InChIKeyAJBKXNYNNNEGLI-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.08
Rot. Bonds3

About 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one

2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one (PubChem CID 82487811) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
PubChem CID82487811
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
SMILESCc1ccc(C(C)C)cc1C(=O)C(C)Br
InChIInChI=1S/C13H17BrO/c1-8(2)11-6-5-9(3)12(7-11)13(15)10(4)14/h5-8,10H,1-4H3
InChIKeyAJBKXNYNNNEGLI-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.08
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

2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
CID 131216691
2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid
CID 82470282
3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822755
1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one
CID 116859807
cyclobutyl-(2-methyl-5-propan-2-ylphenyl)methanone
CID 82493091
4-amino-1-(2-methyl-5-propan-2-ylphenyl)pentan-1-one
CID 116916232
(3-aminocyclobutyl)-(2-methyl-5-propan-2-ylphenyl)methanone
CID 116917735
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619291
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
methyl 5-(1-bromo-2-oxopropyl)-2-methylbenzoate
CID 131324799

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one (CID 82487811) is 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one is Cc1ccc(C(C)C)cc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one?
The InChIKey is AJBKXNYNNNEGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-8(2)11-6-5-9(3)12(7-11)13(15)10(4)14/h5-8,10H,1-4H3.
What are the key properties of 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one?
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one has a molecular weight of 269.18 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 82487811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).