methyl 2,3-diiodobut-2-enoate

C5H6I2O2 — CID 71366810

IUPACmethyl 2,3-diiodobut-2-enoate
SMILESCOC(=O)C(I)=C(C)I
InChIInChI=1S/C5H6I2O2/c1-3(6)4(7)5(8)9-2/h1-2H3
InChIKeyZCDMABJBPNYNDW-UHFFFAOYSA-N
MW351.91 g/mol
LogP2.26
Rot. Bonds1

About methyl 2,3-diiodobut-2-enoate

methyl 2,3-diiodobut-2-enoate (PubChem CID 71366810) has the molecular formula C5H6I2O2 and a molecular weight of 351.91 g/mol. Its IUPAC name is methyl 2,3-diiodobut-2-enoate.

Molecular Properties

Compound Namemethyl 2,3-diiodobut-2-enoate
PubChem CID71366810
Molecular FormulaC5H6I2O2
Molecular Weight351.91 g/mol
Exact Mass351.85
IUPAC Namemethyl 2,3-diiodobut-2-enoate
SMILESCOC(=O)C(I)=C(C)I
InChIInChI=1S/C5H6I2O2/c1-3(6)4(7)5(8)9-2/h1-2H3
InChIKeyZCDMABJBPNYNDW-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.91
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-bromo-2,3-diiodoprop-2-enoate
CID 88727299
CID 87704486
CID 87704486
dimethyl oxalate
CID 11120
methyl (E)-3-azido-2-iodobut-2-enoate
CID 134879599
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
methyl carboniodidate
CID 87920262
dimethyl oxalate;hydrochloride
CID 172754902
methyl 2-oxopropanoate;hydrate
CID 172759960
ethane;methyl 2-oxopropanoate
CID 142946473
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl (Z)-2-iodobut-2-enoate
CID 11506856

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-diiodobut-2-enoate?
The IUPAC name of methyl 2,3-diiodobut-2-enoate (CID 71366810) is methyl 2,3-diiodobut-2-enoate.
What is the SMILES notation for methyl 2,3-diiodobut-2-enoate?
The canonical SMILES for methyl 2,3-diiodobut-2-enoate is COC(=O)C(I)=C(C)I.
What is the InChIKey of methyl 2,3-diiodobut-2-enoate?
The InChIKey is ZCDMABJBPNYNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6I2O2/c1-3(6)4(7)5(8)9-2/h1-2H3.
What are the key properties of methyl 2,3-diiodobut-2-enoate?
methyl 2,3-diiodobut-2-enoate has a molecular weight of 351.91 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-diiodobut-2-enoate is sourced from PubChem (CID 71366810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).