(2-iodophenyl) 4-bromobenzoate

C13H8BrIO2 — CID 11211820

IUPAC(2-iodophenyl) 4-bromobenzoate
SMILESO=C(Oc1ccccc1I)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrIO2/c14-10-7-5-9(6-8-10)13(16)17-12-4-2-1-3-11(12)15/h1-8H
InChIKeyMRSOVSLSZRPHFB-UHFFFAOYSA-N
MW403.01 g/mol
LogP4.27
Rot. Bonds2

About (2-iodophenyl) 4-bromobenzoate

(2-iodophenyl) 4-bromobenzoate (PubChem CID 11211820) has the molecular formula C13H8BrIO2 and a molecular weight of 403.01 g/mol. Its IUPAC name is (2-iodophenyl) 4-bromobenzoate.

Molecular Properties

Compound Name(2-iodophenyl) 4-bromobenzoate
PubChem CID11211820
Molecular FormulaC13H8BrIO2
Molecular Weight403.01 g/mol
Exact Mass401.88
IUPAC Name(2-iodophenyl) 4-bromobenzoate
SMILESO=C(Oc1ccccc1I)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrIO2/c14-10-7-5-9(6-8-10)13(16)17-12-4-2-1-3-11(12)15/h1-8H
InChIKeyMRSOVSLSZRPHFB-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.01
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-iodophenyl) 4-iodobenzoate
CID 125485845
[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 91716480
(2-chlorophenyl) 4-bromobenzoate
CID 530842
4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate
CID 20540489
(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
(2-iodophenyl) 3-bromopropanoate
CID 102051950
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate
CID 2402597
CID 172627144
CID 172627144
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl) 4-bromobenzoate?
The IUPAC name of (2-iodophenyl) 4-bromobenzoate (CID 11211820) is (2-iodophenyl) 4-bromobenzoate.
What is the SMILES notation for (2-iodophenyl) 4-bromobenzoate?
The canonical SMILES for (2-iodophenyl) 4-bromobenzoate is O=C(Oc1ccccc1I)c1ccc(Br)cc1.
What is the InChIKey of (2-iodophenyl) 4-bromobenzoate?
The InChIKey is MRSOVSLSZRPHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrIO2/c14-10-7-5-9(6-8-10)13(16)17-12-4-2-1-3-11(12)15/h1-8H.
What are the key properties of (2-iodophenyl) 4-bromobenzoate?
(2-iodophenyl) 4-bromobenzoate has a molecular weight of 403.01 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl) 4-bromobenzoate is sourced from PubChem (CID 11211820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).