1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione

C13H15BrO2 — CID 28896266

IUPAC1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrO2/c1-13(2,3)12(16)8-11(15)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3
InChIKeyYHOIBJZFSULTIX-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.64
Rot. Bonds3

About 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione

1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione (PubChem CID 28896266) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione
PubChem CID28896266
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrO2/c1-13(2,3)12(16)8-11(15)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3
InChIKeyYHOIBJZFSULTIX-UHFFFAOYSA-N
XLogP3.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058
tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate
CID 46190446
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
1-(2-bromophenyl)-2-(2-methylbutan-2-yloxy)ethanone
CID 43800571
tert-butyl N-[2-[[2-(2-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 89494811
2-bromo-N-(2-methylbutan-2-yl)benzamide
CID 24700588
2-bromo-N-(2,2-dimethylpropanethioyl)benzamide
CID 15122719
1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 43413563
2-bromo-N-[2-(3,3-dimethylbutanoylamino)ethyl]benzamide
CID 108571210
1-(2-bromophenyl)-2-ethoxyethanone
CID 43799585
1-(2-bromophenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethanone
CID 79390464

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione?
The IUPAC name of 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione (CID 28896266) is 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione.
What is the SMILES notation for 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione?
The canonical SMILES for 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione is CC(C)(C)C(=O)CC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione?
The InChIKey is YHOIBJZFSULTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-13(2,3)12(16)8-11(15)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione?
1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione has a molecular weight of 283.16 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione is sourced from PubChem (CID 28896266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).