methyl (E)-3-bromo-2,3-diiodoprop-2-enoate

C4H3BrI2O2 — CID 88727299

IUPACmethyl (E)-3-bromo-2,3-diiodoprop-2-enoate
SMILESCOC(=O)/C(I)=C(/Br)I
InChIInChI=1S/C4H3BrI2O2/c1-9-4(8)2(6)3(5)7/h1H3/b3-2+
InChIKeyPNBGJDGLPROQCT-NSCUHMNNSA-N
MW416.78 g/mol
LogP2.59
Rot. Bonds1

About methyl (E)-3-bromo-2,3-diiodoprop-2-enoate

methyl (E)-3-bromo-2,3-diiodoprop-2-enoate (PubChem CID 88727299) has the molecular formula C4H3BrI2O2 and a molecular weight of 416.78 g/mol. Its IUPAC name is methyl (E)-3-bromo-2,3-diiodoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-bromo-2,3-diiodoprop-2-enoate
PubChem CID88727299
Molecular FormulaC4H3BrI2O2
Molecular Weight416.78 g/mol
Exact Mass415.74
IUPAC Namemethyl (E)-3-bromo-2,3-diiodoprop-2-enoate
SMILESCOC(=O)/C(I)=C(/Br)I
InChIInChI=1S/C4H3BrI2O2/c1-9-4(8)2(6)3(5)7/h1H3/b3-2+
InChIKeyPNBGJDGLPROQCT-NSCUHMNNSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 52.59
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 2,3-diiodobut-2-enoate
CID 71366810
dimethyl oxalate
CID 11120
methyl carboniodidate
CID 87920262
dimethyl oxalate;hydrochloride
CID 172754902
CID 87704486
CID 87704486
methyl (Z)-2-bromobut-2-enoate
CID 6372571
methyl (Z)-2-iodobut-2-enoate
CID 11506856
methyl (E)-3-azido-2-iodobut-2-enoate
CID 134879599
methyl 2-bromo-3-oxoprop-2-enoate
CID 137497305
dimethyl (Z)-2,5-dioxohex-3-enedioate
CID 139974198
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-bromo-2,3-diiodoprop-2-enoate?
The IUPAC name of methyl (E)-3-bromo-2,3-diiodoprop-2-enoate (CID 88727299) is methyl (E)-3-bromo-2,3-diiodoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-bromo-2,3-diiodoprop-2-enoate?
The canonical SMILES for methyl (E)-3-bromo-2,3-diiodoprop-2-enoate is COC(=O)/C(I)=C(/Br)I.
What is the InChIKey of methyl (E)-3-bromo-2,3-diiodoprop-2-enoate?
The InChIKey is PNBGJDGLPROQCT-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H3BrI2O2/c1-9-4(8)2(6)3(5)7/h1H3/b3-2+.
What are the key properties of methyl (E)-3-bromo-2,3-diiodoprop-2-enoate?
methyl (E)-3-bromo-2,3-diiodoprop-2-enoate has a molecular weight of 416.78 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-bromo-2,3-diiodoprop-2-enoate is sourced from PubChem (CID 88727299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).