methyl 5-iodocyclopenta-1,4-diene-1-carboxylate

C7H7IO2 — CID 59648499

IUPACmethyl 5-iodocyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C1I
InChIInChI=1S/C7H7IO2/c1-10-7(9)5-3-2-4-6(5)8/h3-4H,2H2,1H3
InChIKeyZUKRIUXQRCYEKH-UHFFFAOYSA-N
MW250.03 g/mol
LogP1.81
Rot. Bonds1

About methyl 5-iodocyclopenta-1,4-diene-1-carboxylate

methyl 5-iodocyclopenta-1,4-diene-1-carboxylate (PubChem CID 59648499) has the molecular formula C7H7IO2 and a molecular weight of 250.03 g/mol. Its IUPAC name is methyl 5-iodocyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodocyclopenta-1,4-diene-1-carboxylate
PubChem CID59648499
Molecular FormulaC7H7IO2
Molecular Weight250.03 g/mol
Exact Mass249.95
IUPAC Namemethyl 5-iodocyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C1I
InChIInChI=1S/C7H7IO2/c1-10-7(9)5-3-2-4-6(5)8/h3-4H,2H2,1H3
InChIKeyZUKRIUXQRCYEKH-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.03
LogP ≤ 51.81
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 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol
CID 123327615
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate
CID 167443583
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
CID 12842808
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
methyl cyclododecene-1-carboxylate
CID 54564642
CID 134981616
CID 134981616
methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate
CID 54495710
methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 139946039
methyl 5-iodo-7H-cyclopenta[b]pyridine-3-carboxylate
CID 146805673
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodocyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of methyl 5-iodocyclopenta-1,4-diene-1-carboxylate (CID 59648499) is methyl 5-iodocyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 5-iodocyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 5-iodocyclopenta-1,4-diene-1-carboxylate is COC(=O)C1=CCC=C1I.
What is the InChIKey of methyl 5-iodocyclopenta-1,4-diene-1-carboxylate?
The InChIKey is ZUKRIUXQRCYEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO2/c1-10-7(9)5-3-2-4-6(5)8/h3-4H,2H2,1H3.
What are the key properties of methyl 5-iodocyclopenta-1,4-diene-1-carboxylate?
methyl 5-iodocyclopenta-1,4-diene-1-carboxylate has a molecular weight of 250.03 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodocyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 59648499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).