butyl 4-bromo-2-iodobenzoate

C11H12BrIO2 — CID 177237835

IUPACbutyl 4-bromo-2-iodobenzoate
SMILESCCCCOC(=O)c1ccc(Br)cc1I
InChIInChI=1S/C11H12BrIO2/c1-2-3-6-15-11(14)9-5-4-8(12)7-10(9)13/h4-5,7H,2-3,6H2,1H3
InChIKeyWRFOODKZCJTMAY-UHFFFAOYSA-N
MW383.02 g/mol
LogP4.01
Rot. Bonds4

About butyl 4-bromo-2-iodobenzoate

butyl 4-bromo-2-iodobenzoate (PubChem CID 177237835) has the molecular formula C11H12BrIO2 and a molecular weight of 383.02 g/mol. Its IUPAC name is butyl 4-bromo-2-iodobenzoate.

Molecular Properties

Compound Namebutyl 4-bromo-2-iodobenzoate
PubChem CID177237835
Molecular FormulaC11H12BrIO2
Molecular Weight383.02 g/mol
Exact Mass381.91
IUPAC Namebutyl 4-bromo-2-iodobenzoate
SMILESCCCCOC(=O)c1ccc(Br)cc1I
InChIInChI=1S/C11H12BrIO2/c1-2-3-6-15-11(14)9-5-4-8(12)7-10(9)13/h4-5,7H,2-3,6H2,1H3
InChIKeyWRFOODKZCJTMAY-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.02
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl 5-bromo-2-iodobenzoate
CID 78907791
decyl 4-bromo-2-methylbenzoate
CID 150872664
butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate
CID 175308384
3-silylpropyl 2-iodo-4-methylbenzoate
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dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
CID 125479234
dibutyl benzene-1,2-dicarboxylate
CID 69108201
octadecyl 4-bromobenzoate
CID 543643
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472

Frequently Asked Questions

What is the IUPAC name of butyl 4-bromo-2-iodobenzoate?
The IUPAC name of butyl 4-bromo-2-iodobenzoate (CID 177237835) is butyl 4-bromo-2-iodobenzoate.
What is the SMILES notation for butyl 4-bromo-2-iodobenzoate?
The canonical SMILES for butyl 4-bromo-2-iodobenzoate is CCCCOC(=O)c1ccc(Br)cc1I.
What is the InChIKey of butyl 4-bromo-2-iodobenzoate?
The InChIKey is WRFOODKZCJTMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIO2/c1-2-3-6-15-11(14)9-5-4-8(12)7-10(9)13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl 4-bromo-2-iodobenzoate?
butyl 4-bromo-2-iodobenzoate has a molecular weight of 383.02 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-bromo-2-iodobenzoate is sourced from PubChem (CID 177237835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).