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

C12H12BrClO2 — CID 83230723

IUPAC1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione
SMILESCC(=O)CC(C)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H12BrClO2/c1-7(5-8(2)15)12(16)9-3-4-11(14)10(13)6-9/h3-4,6-7H,5H2,1-2H3
InChIKeyBDTOXOZLYYEDDX-UHFFFAOYSA-N
MW303.58 g/mol
LogP3.90
Rot. Bonds4

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

1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione (PubChem CID 83230723) has the molecular formula C12H12BrClO2 and a molecular weight of 303.58 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione
PubChem CID83230723
Molecular FormulaC12H12BrClO2
Molecular Weight303.58 g/mol
Exact Mass301.97
IUPAC Name1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione
SMILESCC(=O)CC(C)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H12BrClO2/c1-7(5-8(2)15)12(16)9-3-4-11(14)10(13)6-9/h3-4,6-7H,5H2,1-2H3
InChIKeyBDTOXOZLYYEDDX-UHFFFAOYSA-N
XLogP3.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
CID 66480813
4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 83230903
1-(4-fluorophenyl)-2-methylpentane-1,4-dione
CID 64720461
2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988493
3-bromo-4-chloro-N-(1-chloropropan-2-yl)benzamide
CID 107993829
3-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103842962
3-bromo-4-chloro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854902
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
3-bromo-4-chloro-N,N-bis(2-methylpropyl)benzamide
CID 107999335
3-bromo-4-chloro-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 103841687
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103841633
1-(2,6-dichlorophenyl)-2-methylpentane-1,4-dione
CID 64706690

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione (CID 83230723) is 1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione is CC(=O)CC(C)C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione?
The InChIKey is BDTOXOZLYYEDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO2/c1-7(5-8(2)15)12(16)9-3-4-11(14)10(13)6-9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione?
1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione has a molecular weight of 303.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione is sourced from PubChem (CID 83230723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).