2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one

C14H19BrO — CID 62394273

IUPAC2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
SMILESCc1ccc(C)c(CC(Br)C(=O)C(C)C)c1
InChIInChI=1S/C14H19BrO/c1-9(2)14(16)13(15)8-12-7-10(3)5-6-11(12)4/h5-7,9,13H,8H2,1-4H3
InChIKeyGXRVUWCVISIQQZ-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.83
Rot. Bonds4

About 2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one

2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one (PubChem CID 62394273) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
PubChem CID62394273
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
SMILESCc1ccc(C)c(CC(Br)C(=O)C(C)C)c1
InChIInChI=1S/C14H19BrO/c1-9(2)14(16)13(15)8-12-7-10(3)5-6-11(12)4/h5-7,9,13H,8H2,1-4H3
InChIKeyGXRVUWCVISIQQZ-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.83
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)-3-hydroxybutan-2-one
CID 103451453
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
2-bromo-1-(3,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394990
2-(3-bromo-2-methylpentyl)-1,4-dimethylbenzene
CID 63559949
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 62394983
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
1-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 61481922
N-(2-bromopropyl)-2-(2,5-dimethylphenyl)-N-methylacetamide
CID 80666132
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295
1-(2,5-dimethylphenyl)-3-methoxybutan-2-ol
CID 79616300

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one?
The IUPAC name of 2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one (CID 62394273) is 2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one?
The canonical SMILES for 2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one is Cc1ccc(C)c(CC(Br)C(=O)C(C)C)c1.
What is the InChIKey of 2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one?
The InChIKey is GXRVUWCVISIQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-9(2)14(16)13(15)8-12-7-10(3)5-6-11(12)4/h5-7,9,13H,8H2,1-4H3.
What are the key properties of 2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one?
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one has a molecular weight of 283.21 g/mol, XLogP of 3.83, 4 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)-4-methylpentan-3-one is sourced from PubChem (CID 62394273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).