methyl 4-iodo-3-propan-2-ylbenzoate

C11H13IO2 — CID 134691911

IUPACmethyl 4-iodo-3-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(I)c(C(C)C)c1
InChIInChI=1S/C11H13IO2/c1-7(2)9-6-8(11(13)14-3)4-5-10(9)12/h4-7H,1-3H3
InChIKeyGOHYKHKOCGYTAW-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.20
Rot. Bonds2

About methyl 4-iodo-3-propan-2-ylbenzoate

methyl 4-iodo-3-propan-2-ylbenzoate (PubChem CID 134691911) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is methyl 4-iodo-3-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-iodo-3-propan-2-ylbenzoate
PubChem CID134691911
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Namemethyl 4-iodo-3-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(I)c(C(C)C)c1
InChIInChI=1S/C11H13IO2/c1-7(2)9-6-8(11(13)14-3)4-5-10(9)12/h4-7H,1-3H3
InChIKeyGOHYKHKOCGYTAW-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.20
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

methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 3,4,5-tri(propan-2-yl)benzoate
CID 166806924
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 3-acetamido-4-propan-2-ylbenzoate
CID 100666592
methyl 4-(1-iodoethyl)-3-methylbenzoate
CID 167035642
methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 11845889
methyl 4-amino-3-[amino(iodo)methyl]benzoate
CID 118348674
methyl 3-methyl-4-(2-propan-2-ylphenyl)benzoate
CID 24766142
methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
methyl 4-formyl-3-iodobenzoate
CID 131403378

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-3-propan-2-ylbenzoate?
The IUPAC name of methyl 4-iodo-3-propan-2-ylbenzoate (CID 134691911) is methyl 4-iodo-3-propan-2-ylbenzoate.
What is the SMILES notation for methyl 4-iodo-3-propan-2-ylbenzoate?
The canonical SMILES for methyl 4-iodo-3-propan-2-ylbenzoate is COC(=O)c1ccc(I)c(C(C)C)c1.
What is the InChIKey of methyl 4-iodo-3-propan-2-ylbenzoate?
The InChIKey is GOHYKHKOCGYTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-7(2)9-6-8(11(13)14-3)4-5-10(9)12/h4-7H,1-3H3.
What are the key properties of methyl 4-iodo-3-propan-2-ylbenzoate?
methyl 4-iodo-3-propan-2-ylbenzoate has a molecular weight of 304.13 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-3-propan-2-ylbenzoate is sourced from PubChem (CID 134691911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).