1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione

C13H15BrO2 — CID 66480813

IUPAC1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
SMILESCC(=O)CC(C)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H15BrO2/c1-8-7-11(4-5-12(8)14)13(16)9(2)6-10(3)15/h4-5,7,9H,6H2,1-3H3
InChIKeyRBRZZKSUDPUEDZ-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.56
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione

1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione (PubChem CID 66480813) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
PubChem CID66480813
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
SMILESCC(=O)CC(C)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H15BrO2/c1-8-7-11(4-5-12(8)14)13(16)9(2)6-10(3)15/h4-5,7,9H,6H2,1-3H3
InChIKeyRBRZZKSUDPUEDZ-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione
CID 83230723
4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
CID 66480613
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one
CID 146010752
1-(4-fluorophenyl)-2-methylpentane-1,4-dione
CID 64720461
4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 113396656
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
1-(4-bromo-3-methylphenyl)ethanone;nitrous acid
CID 174888398
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272
1-(4-bromo-3-methoxyphenyl)-2-methylbutan-1-one
CID 146010926
4-bromo-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 112706112

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione (CID 66480813) is 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione is CC(=O)CC(C)C(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione?
The InChIKey is RBRZZKSUDPUEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-8-7-11(4-5-12(8)14)13(16)9(2)6-10(3)15/h4-5,7,9H,6H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione?
1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione has a molecular weight of 283.17 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione is sourced from PubChem (CID 66480813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).