3-methylbut-2-enoyl iodide

C5H7IO — CID 12715993

IUPAC3-methylbut-2-enoyl iodide
SMILESCC(C)=CC(=O)I
InChIInChI=1S/C5H7IO/c1-4(2)3-5(6)7/h3H,1-2H3
InChIKeyAIONBQYQUMAYGY-UHFFFAOYSA-N
MW210.01 g/mol
LogP1.91
Rot. Bonds1

About 3-methylbut-2-enoyl iodide

3-methylbut-2-enoyl iodide (PubChem CID 12715993) has the molecular formula C5H7IO and a molecular weight of 210.01 g/mol. Its IUPAC name is 3-methylbut-2-enoyl iodide.

Molecular Properties

Compound Name3-methylbut-2-enoyl iodide
PubChem CID12715993
Molecular FormulaC5H7IO
Molecular Weight210.01 g/mol
Exact Mass209.95
IUPAC Name3-methylbut-2-enoyl iodide
SMILESCC(C)=CC(=O)I
InChIInChI=1S/C5H7IO/c1-4(2)3-5(6)7/h3H,1-2H3
InChIKeyAIONBQYQUMAYGY-UHFFFAOYSA-N
XLogP1.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.01
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methylbut-2-enedioyl diiodide
CID 18942590
azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
ethene;3-methylbut-2-enoic acid
CID 157400085
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
magnesium bis(3-methylbut-2-enoate)
CID 140862404
2,5-dimethylhepta-2,5-dien-4-one
CID 57288955
silyl 3-methylbut-2-enoate
CID 172808710
butan-2-one;4-methylpent-3-en-2-one
CID 87594966
3-methyl-N-sulfanylidenebut-2-enamide
CID 123444427
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399
2-amino-6-methylhepta-2,5-dien-4-one
CID 140829614

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoyl iodide?
The IUPAC name of 3-methylbut-2-enoyl iodide (CID 12715993) is 3-methylbut-2-enoyl iodide.
What is the SMILES notation for 3-methylbut-2-enoyl iodide?
The canonical SMILES for 3-methylbut-2-enoyl iodide is CC(C)=CC(=O)I.
What is the InChIKey of 3-methylbut-2-enoyl iodide?
The InChIKey is AIONBQYQUMAYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO/c1-4(2)3-5(6)7/h3H,1-2H3.
What are the key properties of 3-methylbut-2-enoyl iodide?
3-methylbut-2-enoyl iodide has a molecular weight of 210.01 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoyl iodide is sourced from PubChem (CID 12715993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).