(2,3-dibromobenzoyl) 2,3-dibromobenzoate

C14H6Br4O3 — CID 101290895

IUPAC(2,3-dibromobenzoyl) 2,3-dibromobenzoate
SMILESO=C(OC(=O)c1cccc(Br)c1Br)c1cccc(Br)c1Br
InChIInChI=1S/C14H6Br4O3/c15-9-5-1-3-7(11(9)17)13(19)21-14(20)8-4-2-6-10(16)12(8)18/h1-6H
InChIKeyAHPBPGALCGZZNU-UHFFFAOYSA-N
MW541.82 g/mol
LogP5.73
Rot. Bonds2

About (2,3-dibromobenzoyl) 2,3-dibromobenzoate

(2,3-dibromobenzoyl) 2,3-dibromobenzoate (PubChem CID 101290895) has the molecular formula C14H6Br4O3 and a molecular weight of 541.82 g/mol. Its IUPAC name is (2,3-dibromobenzoyl) 2,3-dibromobenzoate.

Molecular Properties

Compound Name(2,3-dibromobenzoyl) 2,3-dibromobenzoate
PubChem CID101290895
Molecular FormulaC14H6Br4O3
Molecular Weight541.82 g/mol
Exact Mass537.71
IUPAC Name(2,3-dibromobenzoyl) 2,3-dibromobenzoate
SMILESO=C(OC(=O)c1cccc(Br)c1Br)c1cccc(Br)c1Br
InChIInChI=1S/C14H6Br4O3/c15-9-5-1-3-7(11(9)17)13(19)21-14(20)8-4-2-6-10(16)12(8)18/h1-6H
InChIKeyAHPBPGALCGZZNU-UHFFFAOYSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate
CID 57234554
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991
amino 2-bromo-3-methylbenzoate
CID 174814289
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
(5-chloronaphthalene-1-carbonyl) 5-chloronaphthalene-1-carboxylate
CID 87755964
1-bromo-3-(2,3-dibromophenyl)propan-2-one
CID 130953439
3-bromo-2-hydroxybenzoic acid
CID 520927
dicarboxy benzene-1,2-dicarboxylate
CID 57208478
methyl 2-bromo-3-ethynylbenzoate
CID 118078006
2-bromobenzoyl cyanide
CID 12969202

Frequently Asked Questions

What is the IUPAC name of (2,3-dibromobenzoyl) 2,3-dibromobenzoate?
The IUPAC name of (2,3-dibromobenzoyl) 2,3-dibromobenzoate (CID 101290895) is (2,3-dibromobenzoyl) 2,3-dibromobenzoate.
What is the SMILES notation for (2,3-dibromobenzoyl) 2,3-dibromobenzoate?
The canonical SMILES for (2,3-dibromobenzoyl) 2,3-dibromobenzoate is O=C(OC(=O)c1cccc(Br)c1Br)c1cccc(Br)c1Br.
What is the InChIKey of (2,3-dibromobenzoyl) 2,3-dibromobenzoate?
The InChIKey is AHPBPGALCGZZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br4O3/c15-9-5-1-3-7(11(9)17)13(19)21-14(20)8-4-2-6-10(16)12(8)18/h1-6H.
What are the key properties of (2,3-dibromobenzoyl) 2,3-dibromobenzoate?
(2,3-dibromobenzoyl) 2,3-dibromobenzoate has a molecular weight of 541.82 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibromobenzoyl) 2,3-dibromobenzoate is sourced from PubChem (CID 101290895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).