benzyl 2-bromo-5-iodobenzoate

C14H10BrIO2 — CID 59166567

IUPACbenzyl 2-bromo-5-iodobenzoate
SMILESO=C(OCc1ccccc1)c1cc(I)ccc1Br
InChIInChI=1S/C14H10BrIO2/c15-13-7-6-11(16)8-12(13)14(17)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHONQDERFPCIPHR-UHFFFAOYSA-N
MW417.04 g/mol
LogP4.41
Rot. Bonds3

About benzyl 2-bromo-5-iodobenzoate

benzyl 2-bromo-5-iodobenzoate (PubChem CID 59166567) has the molecular formula C14H10BrIO2 and a molecular weight of 417.04 g/mol. Its IUPAC name is benzyl 2-bromo-5-iodobenzoate.

Molecular Properties

Compound Namebenzyl 2-bromo-5-iodobenzoate
PubChem CID59166567
Molecular FormulaC14H10BrIO2
Molecular Weight417.04 g/mol
Exact Mass415.89
IUPAC Namebenzyl 2-bromo-5-iodobenzoate
SMILESO=C(OCc1ccccc1)c1cc(I)ccc1Br
InChIInChI=1S/C14H10BrIO2/c15-13-7-6-11(16)8-12(13)14(17)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHONQDERFPCIPHR-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.04
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-hydroxy-5-iodobenzoate
CID 10760569
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
2-phenylethyl 2-amino-5-iodobenzoate
CID 44829093
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
benzyl 4-bromo-2-methylbenzoate
CID 22568915
2-[(2-bromo-5-iodobenzoyl)oxymethoxy]ethyl-trimethylazanium
CID 170404992
1-bromo-4-iodo-2-phenylmethoxybenzene
CID 11516618
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 4-iodonaphthalene-1-carboxylate
CID 138644772
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122

Frequently Asked Questions

What is the IUPAC name of benzyl 2-bromo-5-iodobenzoate?
The IUPAC name of benzyl 2-bromo-5-iodobenzoate (CID 59166567) is benzyl 2-bromo-5-iodobenzoate.
What is the SMILES notation for benzyl 2-bromo-5-iodobenzoate?
The canonical SMILES for benzyl 2-bromo-5-iodobenzoate is O=C(OCc1ccccc1)c1cc(I)ccc1Br.
What is the InChIKey of benzyl 2-bromo-5-iodobenzoate?
The InChIKey is HONQDERFPCIPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIO2/c15-13-7-6-11(16)8-12(13)14(17)18-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of benzyl 2-bromo-5-iodobenzoate?
benzyl 2-bromo-5-iodobenzoate has a molecular weight of 417.04 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bromo-5-iodobenzoate is sourced from PubChem (CID 59166567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).