methyl 2-cyclobutyl-3-iodobenzoate

C12H13IO2 — CID 175864444

IUPACmethyl 2-cyclobutyl-3-iodobenzoate
SMILESCOC(=O)c1cccc(I)c1C1CCC1
InChIInChI=1S/C12H13IO2/c1-15-12(14)9-6-3-7-10(13)11(9)8-4-2-5-8/h3,6-8H,2,4-5H2,1H3
InChIKeyUOEDUNADEGLBOI-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.35
Rot. Bonds2

About methyl 2-cyclobutyl-3-iodobenzoate

methyl 2-cyclobutyl-3-iodobenzoate (PubChem CID 175864444) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is methyl 2-cyclobutyl-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-cyclobutyl-3-iodobenzoate
PubChem CID175864444
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Namemethyl 2-cyclobutyl-3-iodobenzoate
SMILESCOC(=O)c1cccc(I)c1C1CCC1
InChIInChI=1S/C12H13IO2/c1-15-12(14)9-6-3-7-10(13)11(9)8-4-2-5-8/h3,6-8H,2,4-5H2,1H3
InChIKeyUOEDUNADEGLBOI-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.35
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

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methyl 2-(cyclopropylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclobutyl-3-iodobenzoate?
The IUPAC name of methyl 2-cyclobutyl-3-iodobenzoate (CID 175864444) is methyl 2-cyclobutyl-3-iodobenzoate.
What is the SMILES notation for methyl 2-cyclobutyl-3-iodobenzoate?
The canonical SMILES for methyl 2-cyclobutyl-3-iodobenzoate is COC(=O)c1cccc(I)c1C1CCC1.
What is the InChIKey of methyl 2-cyclobutyl-3-iodobenzoate?
The InChIKey is UOEDUNADEGLBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO2/c1-15-12(14)9-6-3-7-10(13)11(9)8-4-2-5-8/h3,6-8H,2,4-5H2,1H3.
What are the key properties of methyl 2-cyclobutyl-3-iodobenzoate?
methyl 2-cyclobutyl-3-iodobenzoate has a molecular weight of 316.14 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclobutyl-3-iodobenzoate is sourced from PubChem (CID 175864444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).