2-iodo-3-methylbut-2-enal

C5H7IO — CID 102321454

IUPAC2-iodo-3-methylbut-2-enal
SMILESCC(C)=C(I)C=O
InChIInChI=1S/C5H7IO/c1-4(2)5(6)3-7/h3H,1-2H3
InChIKeySMUPLIBMHODBIJ-UHFFFAOYSA-N
MW210.01 g/mol
LogP1.91
Rot. Bonds1

About 2-iodo-3-methylbut-2-enal

2-iodo-3-methylbut-2-enal (PubChem CID 102321454) has the molecular formula C5H7IO and a molecular weight of 210.01 g/mol. Its IUPAC name is 2-iodo-3-methylbut-2-enal.

Molecular Properties

Compound Name2-iodo-3-methylbut-2-enal
PubChem CID102321454
Molecular FormulaC5H7IO
Molecular Weight210.01 g/mol
Exact Mass209.95
IUPAC Name2-iodo-3-methylbut-2-enal
SMILESCC(C)=C(I)C=O
InChIInChI=1S/C5H7IO/c1-4(2)5(6)3-7/h3H,1-2H3
InChIKeySMUPLIBMHODBIJ-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Deuterio-3-methylbut-2-en-1-one;yttrium
CID 58620268
(Z)-3-iodo-2-methylbut-2-enal
CID 117612053
CID 13317832
CID 13317832
3-Methylbut-2-enal;yttrium(3+)
CID 23567740

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methylbut-2-enal?
The IUPAC name of 2-iodo-3-methylbut-2-enal (CID 102321454) is 2-iodo-3-methylbut-2-enal.
What is the SMILES notation for 2-iodo-3-methylbut-2-enal?
The canonical SMILES for 2-iodo-3-methylbut-2-enal is CC(C)=C(I)C=O.
What is the InChIKey of 2-iodo-3-methylbut-2-enal?
The InChIKey is SMUPLIBMHODBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO/c1-4(2)5(6)3-7/h3H,1-2H3.
What are the key properties of 2-iodo-3-methylbut-2-enal?
2-iodo-3-methylbut-2-enal 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 2-iodo-3-methylbut-2-enal is sourced from PubChem (CID 102321454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).