1-iodobut-2-yne

C4H5I — CID 10197944

IUPAC1-iodobut-2-yne
SMILESCC#CCI
InChIInChI=1S/C4H5I/c1-2-3-4-5/h4H2,1H3
InChIKeyLKAIOZOVAZYTRN-UHFFFAOYSA-N
MW179.99 g/mol
LogP1.44
Rot. Bonds

About 1-iodobut-2-yne

1-iodobut-2-yne (PubChem CID 10197944) has the molecular formula C4H5I and a molecular weight of 179.99 g/mol. Its IUPAC name is 1-iodobut-2-yne.

Molecular Properties

Compound Name1-iodobut-2-yne
PubChem CID10197944
Molecular FormulaC4H5I
Molecular Weight179.99 g/mol
Exact Mass179.94
IUPAC Name1-iodobut-2-yne
SMILESCC#CCI
InChIInChI=1S/C4H5I/c1-2-3-4-5/h4H2,1H3
InChIKeyLKAIOZOVAZYTRN-UHFFFAOYSA-N
XLogP1.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.99
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodobut-2-yne?
The IUPAC name of 1-iodobut-2-yne (CID 10197944) is 1-iodobut-2-yne.
What is the SMILES notation for 1-iodobut-2-yne?
The canonical SMILES for 1-iodobut-2-yne is CC#CCI.
What is the InChIKey of 1-iodobut-2-yne?
The InChIKey is LKAIOZOVAZYTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5I/c1-2-3-4-5/h4H2,1H3.
What are the key properties of 1-iodobut-2-yne?
1-iodobut-2-yne has a molecular weight of 179.99 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodobut-2-yne is sourced from PubChem (CID 10197944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).