1,2-bis(4-bromophenyl)butane-1,3-dione

C16H12Br2O2 — CID 57266867

IUPAC1,2-bis(4-bromophenyl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H12Br2O2/c1-10(19)15(11-2-6-13(17)7-3-11)16(20)12-4-8-14(18)9-5-12/h2-9,15H,1H3
InChIKeyFADXMYYOXOVNBH-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.77
Rot. Bonds4

About 1,2-bis(4-bromophenyl)butane-1,3-dione

1,2-bis(4-bromophenyl)butane-1,3-dione (PubChem CID 57266867) has the molecular formula C16H12Br2O2 and a molecular weight of 396.08 g/mol. Its IUPAC name is 1,2-bis(4-bromophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1,2-bis(4-bromophenyl)butane-1,3-dione
PubChem CID57266867
Molecular FormulaC16H12Br2O2
Molecular Weight396.08 g/mol
Exact Mass393.92
IUPAC Name1,2-bis(4-bromophenyl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H12Br2O2/c1-10(19)15(11-2-6-13(17)7-3-11)16(20)12-4-8-14(18)9-5-12/h2-9,15H,1H3
InChIKeyFADXMYYOXOVNBH-UHFFFAOYSA-N
XLogP4.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.77
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

3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
1-(4-bromophenyl)-2-ethylbutane-1,3-dione
CID 22959125
1-(4-bromophenyl)-2-chloro-2-(4-methylphenyl)ethanone
CID 21408735
4-(1,3-dioxo-1-phenylbutan-2-yl)benzenesulfonamide
CID 141413711
(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
CID 129404262
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
benzene;1-(4-bromophenyl)ethanone
CID 174710467
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884961

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-bromophenyl)butane-1,3-dione?
The IUPAC name of 1,2-bis(4-bromophenyl)butane-1,3-dione (CID 57266867) is 1,2-bis(4-bromophenyl)butane-1,3-dione.
What is the SMILES notation for 1,2-bis(4-bromophenyl)butane-1,3-dione?
The canonical SMILES for 1,2-bis(4-bromophenyl)butane-1,3-dione is CC(=O)C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1,2-bis(4-bromophenyl)butane-1,3-dione?
The InChIKey is FADXMYYOXOVNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O2/c1-10(19)15(11-2-6-13(17)7-3-11)16(20)12-4-8-14(18)9-5-12/h2-9,15H,1H3.
What are the key properties of 1,2-bis(4-bromophenyl)butane-1,3-dione?
1,2-bis(4-bromophenyl)butane-1,3-dione has a molecular weight of 396.08 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-bromophenyl)butane-1,3-dione is sourced from PubChem (CID 57266867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).