4-iodobut-2-enyl carbonochloridate

C5H6ClIO2 — CID 123689280

IUPAC4-iodobut-2-enyl carbonochloridate
SMILESO=C(Cl)OCC=CCI
InChIInChI=1S/C5H6ClIO2/c6-5(8)9-4-2-1-3-7/h1-2H,3-4H2
InChIKeyDDUKQRKERCEBIZ-UHFFFAOYSA-N
MW260.46 g/mol
LogP2.35
Rot. Bonds3

About 4-iodobut-2-enyl carbonochloridate

4-iodobut-2-enyl carbonochloridate (PubChem CID 123689280) has the molecular formula C5H6ClIO2 and a molecular weight of 260.46 g/mol. Its IUPAC name is 4-iodobut-2-enyl carbonochloridate.

Molecular Properties

Compound Name4-iodobut-2-enyl carbonochloridate
PubChem CID123689280
Molecular FormulaC5H6ClIO2
Molecular Weight260.46 g/mol
Exact Mass259.91
IUPAC Name4-iodobut-2-enyl carbonochloridate
SMILESO=C(Cl)OCC=CCI
InChIInChI=1S/C5H6ClIO2/c6-5(8)9-4-2-1-3-7/h1-2H,3-4H2
InChIKeyDDUKQRKERCEBIZ-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodobut-2-enyl carbonochloridate?
The IUPAC name of 4-iodobut-2-enyl carbonochloridate (CID 123689280) is 4-iodobut-2-enyl carbonochloridate.
What is the SMILES notation for 4-iodobut-2-enyl carbonochloridate?
The canonical SMILES for 4-iodobut-2-enyl carbonochloridate is O=C(Cl)OCC=CCI.
What is the InChIKey of 4-iodobut-2-enyl carbonochloridate?
The InChIKey is DDUKQRKERCEBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClIO2/c6-5(8)9-4-2-1-3-7/h1-2H,3-4H2.
What are the key properties of 4-iodobut-2-enyl carbonochloridate?
4-iodobut-2-enyl carbonochloridate has a molecular weight of 260.46 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobut-2-enyl carbonochloridate is sourced from PubChem (CID 123689280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).