2-iodo-3-methylbuta-1,3-diene

C5H7I — CID 15365616

IUPAC2-iodo-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)I
InChIInChI=1S/C5H7I/c1-4(2)5(3)6/h1,3H2,2H3
InChIKeyNIQXBNLULXHNBE-UHFFFAOYSA-N
MW194.01 g/mol
LogP2.51
Rot. Bonds1

About 2-iodo-3-methylbuta-1,3-diene

2-iodo-3-methylbuta-1,3-diene (PubChem CID 15365616) has the molecular formula C5H7I and a molecular weight of 194.01 g/mol. Its IUPAC name is 2-iodo-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name2-iodo-3-methylbuta-1,3-diene
PubChem CID15365616
Molecular FormulaC5H7I
Molecular Weight194.01 g/mol
Exact Mass193.96
IUPAC Name2-iodo-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)I
InChIInChI=1S/C5H7I/c1-4(2)5(3)6/h1,3H2,2H3
InChIKeyNIQXBNLULXHNBE-UHFFFAOYSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.01
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methylbuta-1,3-diene?
The IUPAC name of 2-iodo-3-methylbuta-1,3-diene (CID 15365616) is 2-iodo-3-methylbuta-1,3-diene.
What is the SMILES notation for 2-iodo-3-methylbuta-1,3-diene?
The canonical SMILES for 2-iodo-3-methylbuta-1,3-diene is C=C(C)C(=C)I.
What is the InChIKey of 2-iodo-3-methylbuta-1,3-diene?
The InChIKey is NIQXBNLULXHNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7I/c1-4(2)5(3)6/h1,3H2,2H3.
What are the key properties of 2-iodo-3-methylbuta-1,3-diene?
2-iodo-3-methylbuta-1,3-diene has a molecular weight of 194.01 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methylbuta-1,3-diene is sourced from PubChem (CID 15365616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).