3-bromo-1-(2,6-dimethylphenyl)pentan-2-one

C13H17BrO — CID 158205017

IUPAC3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
SMILESCCC(Br)C(=O)Cc1c(C)cccc1C
InChIInChI=1S/C13H17BrO/c1-4-12(14)13(15)8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3
InChIKeyQMOFSDSPCPPMQI-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.59
Rot. Bonds4

About 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one

3-bromo-1-(2,6-dimethylphenyl)pentan-2-one (PubChem CID 158205017) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
PubChem CID158205017
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
SMILESCCC(Br)C(=O)Cc1c(C)cccc1C
InChIInChI=1S/C13H17BrO/c1-4-12(14)13(15)8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3
InChIKeyQMOFSDSPCPPMQI-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane
CID 163866022
1-(2,6-dimethylphenyl)-3-[ethyl(propyl)amino]pentan-2-one
CID 157438997
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one
CID 159106976
1-(2,6-dimethylphenyl)-3-(1-methylpiperidin-1-ium-1-yl)pentan-2-one
CID 147604374
1-cyclopropyl-3-(2,6-dimethylphenyl)-1-hydroxypropan-2-one
CID 103455788
2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one
CID 66248813
3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one
CID 157470382
1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one
CID 159043277
2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide
CID 62854671
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 116608453
acetic acid;(2,6-dimethylphenyl)methanol
CID 71387321

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one?
The IUPAC name of 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one (CID 158205017) is 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one.
What is the SMILES notation for 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one?
The canonical SMILES for 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one is CCC(Br)C(=O)Cc1c(C)cccc1C.
What is the InChIKey of 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one?
The InChIKey is QMOFSDSPCPPMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-4-12(14)13(15)8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3.
What are the key properties of 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one?
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one has a molecular weight of 269.18 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one is sourced from PubChem (CID 158205017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).