methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate

C14H11IO3 — CID 132819276

IUPACmethyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C/C(=I\c2ccccc2)C(=O)C=C1
InChIInChI=1S/C14H11IO3/c1-18-14(17)10-7-8-13(16)12(9-10)15-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeySTIVEGFXGHIPHT-UHFFFAOYSA-N
MW354.14 g/mol
LogP2.24
Rot. Bonds2

About methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate

methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 132819276) has the molecular formula C14H11IO3 and a molecular weight of 354.14 g/mol. Its IUPAC name is methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate
PubChem CID132819276
Molecular FormulaC14H11IO3
Molecular Weight354.14 g/mol
Exact Mass353.98
IUPAC Namemethyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C/C(=I\c2ccccc2)C(=O)C=C1
InChIInChI=1S/C14H11IO3/c1-18-14(17)10-7-8-13(16)12(9-10)15-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeySTIVEGFXGHIPHT-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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ethane;methoxymethane;methyl benzoate
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dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
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methyl benzoate;2-methylpropan-1-ol
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acetic acid;naphthalene-1,4-dione
CID 163817542

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate (CID 132819276) is methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C/C(=I\c2ccccc2)C(=O)C=C1.
What is the InChIKey of methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is STIVEGFXGHIPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IO3/c1-18-14(17)10-7-8-13(16)12(9-10)15-11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate?
methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 354.14 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 132819276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).