3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one

C12H15BrO — CID 134624591

IUPAC3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one
SMILESCCc1cccc(C)c1C(=O)CCBr
InChIInChI=1S/C12H15BrO/c1-3-10-6-4-5-9(2)12(10)11(14)7-8-13/h4-6H,3,7-8H2,1-2H3
InChIKeyPLELPGNYRRMHMY-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.53
Rot. Bonds4

About 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one

3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one (PubChem CID 134624591) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one
PubChem CID134624591
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one
SMILESCCc1cccc(C)c1C(=O)CCBr
InChIInChI=1S/C12H15BrO/c1-3-10-6-4-5-9(2)12(10)11(14)7-8-13/h4-6H,3,7-8H2,1-2H3
InChIKeyPLELPGNYRRMHMY-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.53
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-(2,6-dimethylphenyl)ethanone
CID 14972767
ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
3-bromo-1-[2-(chloromethyl)-6-hydroxyphenyl]propan-1-one
CID 131312098
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane
CID 160931095
1-(2,6-diethylphenyl)ethanone
CID 14939611
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730
1-(2-ethyl-6-fluorophenyl)propan-1-one
CID 118835757
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one (CID 134624591) is 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one is CCc1cccc(C)c1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one?
The InChIKey is PLELPGNYRRMHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-3-10-6-4-5-9(2)12(10)11(14)7-8-13/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one?
3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one has a molecular weight of 255.15 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one is sourced from PubChem (CID 134624591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).