1-(2-bromo-4,5-dimethylphenyl)pentan-1-one

C13H17BrO — CID 83949845

IUPAC1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
SMILESCCCCC(=O)c1cc(C)c(C)cc1Br
InChIInChI=1S/C13H17BrO/c1-4-5-6-13(15)11-7-9(2)10(3)8-12(11)14/h7-8H,4-6H2,1-3H3
InChIKeyPMNMWWPQBBMPFK-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.44
Rot. Bonds4

About 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one

1-(2-bromo-4,5-dimethylphenyl)pentan-1-one (PubChem CID 83949845) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
PubChem CID83949845
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
SMILESCCCCC(=O)c1cc(C)c(C)cc1Br
InChIInChI=1S/C13H17BrO/c1-4-5-6-13(15)11-7-9(2)10(3)8-12(11)14/h7-8H,4-6H2,1-3H3
InChIKeyPMNMWWPQBBMPFK-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2-bromo-4,5-dimethylphenyl)pentan-1-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

1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
CID 83957886
1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 83988295
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(2-bromo-5-chlorophenyl)pentan-1-one
CID 83988325
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050
1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
CID 43340531
1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one?
The IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one (CID 83949845) is 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one.
What is the SMILES notation for 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one?
The canonical SMILES for 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one is CCCCC(=O)c1cc(C)c(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one?
The InChIKey is PMNMWWPQBBMPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-4-5-6-13(15)11-7-9(2)10(3)8-12(11)14/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one?
1-(2-bromo-4,5-dimethylphenyl)pentan-1-one has a molecular weight of 269.18 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethylphenyl)pentan-1-one is sourced from PubChem (CID 83949845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).