1-bromo-5-chloro-1-phenylpentane-2,3-dione

C11H10BrClO2 — CID 141076072

IUPAC1-bromo-5-chloro-1-phenylpentane-2,3-dione
SMILESO=C(CCCl)C(=O)C(Br)c1ccccc1
InChIInChI=1S/C11H10BrClO2/c12-10(8-4-2-1-3-5-8)11(15)9(14)6-7-13/h1-5,10H,6-7H2
InChIKeyZRTJYMDAJHBQDU-UHFFFAOYSA-N
MW289.56 g/mol
LogP2.89
Rot. Bonds5

About 1-bromo-5-chloro-1-phenylpentane-2,3-dione

1-bromo-5-chloro-1-phenylpentane-2,3-dione (PubChem CID 141076072) has the molecular formula C11H10BrClO2 and a molecular weight of 289.56 g/mol. Its IUPAC name is 1-bromo-5-chloro-1-phenylpentane-2,3-dione.

Molecular Properties

Compound Name1-bromo-5-chloro-1-phenylpentane-2,3-dione
PubChem CID141076072
Molecular FormulaC11H10BrClO2
Molecular Weight289.56 g/mol
Exact Mass287.96
IUPAC Name1-bromo-5-chloro-1-phenylpentane-2,3-dione
SMILESO=C(CCCl)C(=O)C(Br)c1ccccc1
InChIInChI=1S/C11H10BrClO2/c12-10(8-4-2-1-3-5-8)11(15)9(14)6-7-13/h1-5,10H,6-7H2
InChIKeyZRTJYMDAJHBQDU-UHFFFAOYSA-N
XLogP2.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.56
LogP ≤ 52.89
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

(2S)-2-bromo-2-phenylacetate
CID 7000043
1-chloro-6-hydroxy-1-phenylhexane-2,3-dione
CID 87705902
2-bromo-2-phenylethaneperoxoic acid
CID 121326341
1,1,5-trichloropentane-2,3-dione
CID 87707043
6-hydroxy-1,1-diphenylhexane-2,3-dione
CID 69126030
1,1-diphenylheptane-2,3-dione
CID 91366736
2-oxopropyl 2-bromo-2-phenylacetate
CID 102432807
3-chloropropanoic acid;phenol
CID 174770989
3-chloro-N-[cyclohexyl(phenyl)methyl]propanamide
CID 14208386
2-bromo-2-phenyl-N,N-di(propan-2-yl)acetamide
CID 22398871
(2S)-2-bromo-1-(4-hydroxyphenyl)-2-phenylethanone
CID 129405100
5-bromo-5-phenylpentan-2-one
CID 70081529

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-1-phenylpentane-2,3-dione?
The IUPAC name of 1-bromo-5-chloro-1-phenylpentane-2,3-dione (CID 141076072) is 1-bromo-5-chloro-1-phenylpentane-2,3-dione.
What is the SMILES notation for 1-bromo-5-chloro-1-phenylpentane-2,3-dione?
The canonical SMILES for 1-bromo-5-chloro-1-phenylpentane-2,3-dione is O=C(CCCl)C(=O)C(Br)c1ccccc1.
What is the InChIKey of 1-bromo-5-chloro-1-phenylpentane-2,3-dione?
The InChIKey is ZRTJYMDAJHBQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO2/c12-10(8-4-2-1-3-5-8)11(15)9(14)6-7-13/h1-5,10H,6-7H2.
What are the key properties of 1-bromo-5-chloro-1-phenylpentane-2,3-dione?
1-bromo-5-chloro-1-phenylpentane-2,3-dione has a molecular weight of 289.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-1-phenylpentane-2,3-dione is sourced from PubChem (CID 141076072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).