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

C12H13BrO2 — CID 22959125

IUPAC1-(4-bromophenyl)-2-ethylbutane-1,3-dione
SMILESCCC(C(C)=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c1-3-11(8(2)14)12(15)9-4-6-10(13)7-5-9/h4-7,11H,3H2,1-2H3
InChIKeyQDSBIIWCGGQYIP-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.25
Rot. Bonds4

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

1-(4-bromophenyl)-2-ethylbutane-1,3-dione (PubChem CID 22959125) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-ethylbutane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-ethylbutane-1,3-dione
PubChem CID22959125
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name1-(4-bromophenyl)-2-ethylbutane-1,3-dione
SMILESCCC(C(C)=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c1-3-11(8(2)14)12(15)9-4-6-10(13)7-5-9/h4-7,11H,3H2,1-2H3
InChIKeyQDSBIIWCGGQYIP-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.25
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-bis(4-bromophenyl)butane-1,3-dione
CID 57266867
1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one
CID 116923854
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
1-(4-bromophenyl)ethanone;butane
CID 69403420
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one
CID 102578119
benzene;1-(4-bromophenyl)ethanone
CID 174710467
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
2-amino-1-(4-bromophenyl)-3-(dimethylamino)propan-1-one
CID 83693969
2-(4-propan-2-yloxybenzoyl)butanoic acid
CID 116922848
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-ethylbutane-1,3-dione?
The IUPAC name of 1-(4-bromophenyl)-2-ethylbutane-1,3-dione (CID 22959125) is 1-(4-bromophenyl)-2-ethylbutane-1,3-dione.
What is the SMILES notation for 1-(4-bromophenyl)-2-ethylbutane-1,3-dione?
The canonical SMILES for 1-(4-bromophenyl)-2-ethylbutane-1,3-dione is CCC(C(C)=O)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-ethylbutane-1,3-dione?
The InChIKey is QDSBIIWCGGQYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-3-11(8(2)14)12(15)9-4-6-10(13)7-5-9/h4-7,11H,3H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-ethylbutane-1,3-dione?
1-(4-bromophenyl)-2-ethylbutane-1,3-dione has a molecular weight of 269.14 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-ethylbutane-1,3-dione is sourced from PubChem (CID 22959125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).