methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate

C8H7IO3 — CID 141342979

IUPACmethyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(I)C(=O)C=C1
InChIInChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,6H,1H3
InChIKeyPRXRFQMJCXGRKP-UHFFFAOYSA-N
MW278.05 g/mol
LogP1.03
Rot. Bonds1

About methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate

methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 141342979) has the molecular formula C8H7IO3 and a molecular weight of 278.05 g/mol. Its IUPAC name is methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID141342979
Molecular FormulaC8H7IO3
Molecular Weight278.05 g/mol
Exact Mass277.94
IUPAC Namemethyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(I)C(=O)C=C1
InChIInChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,6H,1H3
InChIKeyPRXRFQMJCXGRKP-UHFFFAOYSA-N
XLogP1.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 91354029
methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 58566474
methyl 3-(hydroxymethyl)cyclopenta-1,4-diene-1-carboxylate
CID 130129749
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
CID 134945864
methyl 6-hydroxy-7-methylbicyclo[4.1.0]hepta-2,4-diene-3-carboxylate
CID 123256683
methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate
CID 5375316
methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate
CID 77122222
methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 139946039
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
CID 123992707
methyl 3-formyl-5-methylcyclohepta-1,3,6-triene-1-carboxylate
CID 123984218

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate (CID 141342979) is methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(I)C(=O)C=C1.
What is the InChIKey of methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is PRXRFQMJCXGRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,6H,1H3.
What are the key properties of methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate?
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 278.05 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 141342979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).