ethyl 2-(3-bromopropyl)-5-iodobenzoate

C12H14BrIO2 — CID 134642746

IUPACethyl 2-(3-bromopropyl)-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)ccc1CCCBr
InChIInChI=1S/C12H14BrIO2/c1-2-16-12(15)11-8-10(14)6-5-9(11)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyWMCQZJHVTBHJTM-UHFFFAOYSA-N
MW397.05 g/mol
LogP3.80
Rot. Bonds5

About ethyl 2-(3-bromopropyl)-5-iodobenzoate

ethyl 2-(3-bromopropyl)-5-iodobenzoate (PubChem CID 134642746) has the molecular formula C12H14BrIO2 and a molecular weight of 397.05 g/mol. Its IUPAC name is ethyl 2-(3-bromopropyl)-5-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromopropyl)-5-iodobenzoate
PubChem CID134642746
Molecular FormulaC12H14BrIO2
Molecular Weight397.05 g/mol
Exact Mass395.92
IUPAC Nameethyl 2-(3-bromopropyl)-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)ccc1CCCBr
InChIInChI=1S/C12H14BrIO2/c1-2-16-12(15)11-8-10(14)6-5-9(11)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyWMCQZJHVTBHJTM-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.05
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834
methyl 2-(2-aminoethyl)-5-iodobenzoate
CID 44828945
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopropyl)-5-iodobenzoate?
The IUPAC name of ethyl 2-(3-bromopropyl)-5-iodobenzoate (CID 134642746) is ethyl 2-(3-bromopropyl)-5-iodobenzoate.
What is the SMILES notation for ethyl 2-(3-bromopropyl)-5-iodobenzoate?
The canonical SMILES for ethyl 2-(3-bromopropyl)-5-iodobenzoate is CCOC(=O)c1cc(I)ccc1CCCBr.
What is the InChIKey of ethyl 2-(3-bromopropyl)-5-iodobenzoate?
The InChIKey is WMCQZJHVTBHJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIO2/c1-2-16-12(15)11-8-10(14)6-5-9(11)4-3-7-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 2-(3-bromopropyl)-5-iodobenzoate?
ethyl 2-(3-bromopropyl)-5-iodobenzoate has a molecular weight of 397.05 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromopropyl)-5-iodobenzoate is sourced from PubChem (CID 134642746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).