methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate

C12H13IO3 — CID 59272528

IUPACmethyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(C)c(O)c(I)c2)CC1
InChIInChI=1S/C12H13IO3/c1-7-5-8(6-9(13)10(7)14)12(3-4-12)11(15)16-2/h5-6,14H,3-4H2,1-2H3
InChIKeyPWNDEOJUERHPGN-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.51
Rot. Bonds2

About methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate

methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate (PubChem CID 59272528) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate
PubChem CID59272528
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Namemethyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(C)c(O)c(I)c2)CC1
InChIInChI=1S/C12H13IO3/c1-7-5-8(6-9(13)10(7)14)12(3-4-12)11(15)16-2/h5-6,14H,3-4H2,1-2H3
InChIKeyPWNDEOJUERHPGN-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate (CID 59272528) is methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate is COC(=O)C1(c2cc(C)c(O)c(I)c2)CC1.
What is the InChIKey of methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate?
The InChIKey is PWNDEOJUERHPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-7-5-8(6-9(13)10(7)14)12(3-4-12)11(15)16-2/h5-6,14H,3-4H2,1-2H3.
What are the key properties of methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate?
methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate has a molecular weight of 332.14 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxy-3-iodo-5-methylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 59272528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).