3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione

C13H15BrO2 — CID 116822755

IUPAC3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
SMILESCc1ccc(C(C)C)cc1C(=O)C(=O)CBr
InChIInChI=1S/C13H15BrO2/c1-8(2)10-5-4-9(3)11(6-10)13(16)12(15)7-14/h4-6,8H,7H2,1-3H3
InChIKeyPPEFTZFNWFDNCH-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.27
Rot. Bonds4

About 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione

3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione (PubChem CID 116822755) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione.

Molecular Properties

Compound Name3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
PubChem CID116822755
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
SMILESCc1ccc(C(C)C)cc1C(=O)C(=O)CBr
InChIInChI=1S/C13H15BrO2/c1-8(2)10-5-4-9(3)11(6-10)13(16)12(15)7-14/h4-6,8H,7H2,1-3H3
InChIKeyPPEFTZFNWFDNCH-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid
CID 82470282
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 82487811
3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione
CID 82134238
4-amino-1-(2-methyl-5-propan-2-ylphenyl)pentan-1-one
CID 116916232
cyclobutyl-(2-methyl-5-propan-2-ylphenyl)methanone
CID 82493091
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
CID 94686155
methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate
CID 58100133
1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone
CID 83988532
(3-aminocyclobutyl)-(2-methyl-5-propan-2-ylphenyl)methanone
CID 116917735
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-amino-5-propan-2-ylbenzohydrazide
CID 162699356

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione?
The IUPAC name of 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione (CID 116822755) is 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione.
What is the SMILES notation for 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione?
The canonical SMILES for 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione is Cc1ccc(C(C)C)cc1C(=O)C(=O)CBr.
What is the InChIKey of 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione?
The InChIKey is PPEFTZFNWFDNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-8(2)10-5-4-9(3)11(6-10)13(16)12(15)7-14/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione?
3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione has a molecular weight of 283.17 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione is sourced from PubChem (CID 116822755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).