1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione

C14H6Br2Cl2O2 — CID 139745262

IUPAC1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc(Cl)cc(Br)c1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H6Br2Cl2O2/c15-9-1-7(3-11(17)5-9)13(19)14(20)8-2-10(16)6-12(18)4-8/h1-6H
InChIKeyBCRNIMZIMFNKLC-UHFFFAOYSA-N
MW436.91 g/mol
LogP5.58
Rot. Bonds3

About 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione

1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione (PubChem CID 139745262) has the molecular formula C14H6Br2Cl2O2 and a molecular weight of 436.91 g/mol. Its IUPAC name is 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
PubChem CID139745262
Molecular FormulaC14H6Br2Cl2O2
Molecular Weight436.91 g/mol
Exact Mass433.81
IUPAC Name1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc(Cl)cc(Br)c1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H6Br2Cl2O2/c15-9-1-7(3-11(17)5-9)13(19)14(20)8-2-10(16)6-12(18)4-8/h1-6H
InChIKeyBCRNIMZIMFNKLC-UHFFFAOYSA-N
XLogP5.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-chlorobenzoyl chloride
CID 50998129
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CID 103942633
1-(3-bromo-5-chlorophenyl)-3-methylbut-2-en-1-one
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3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile
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3-bromo-5-chloro-N-ethyl-N-methylbenzamide
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(3-bromo-5-chlorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 107950076
3-bromo-5-chloro-N-(2,4,6-tribromophenyl)benzamide
CID 107951551
3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630033
3-bromo-N-(2-bromoethyl)-5-chlorobenzamide
CID 107941216
3-bromo-5-chloro-N-cyclopropylbenzamide
CID 110406468
(3-bromo-5-chlorophenyl)-(2,5-dibromo-4-methylphenyl)methanone
CID 114019744

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione (CID 139745262) is 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione is O=C(C(=O)c1cc(Cl)cc(Br)c1)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione?
The InChIKey is BCRNIMZIMFNKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2Cl2O2/c15-9-1-7(3-11(17)5-9)13(19)14(20)8-2-10(16)6-12(18)4-8/h1-6H.
What are the key properties of 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione?
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione has a molecular weight of 436.91 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione is sourced from PubChem (CID 139745262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).