4-isocyanatobut-3-enoyl chloride

C5H4ClNO2 — CID 173263420

IUPAC4-isocyanatobut-3-enoyl chloride
SMILESO=C=NC=CCC(=O)Cl
InChIInChI=1S/C5H4ClNO2/c6-5(9)2-1-3-7-4-8/h1,3H,2H2
InChIKeyKTXJVOPIUNLROM-UHFFFAOYSA-N
MW145.55 g/mol
LogP0.99
Rot. Bonds3

About 4-isocyanatobut-3-enoyl chloride

4-isocyanatobut-3-enoyl chloride (PubChem CID 173263420) has the molecular formula C5H4ClNO2 and a molecular weight of 145.55 g/mol. Its IUPAC name is 4-isocyanatobut-3-enoyl chloride.

Molecular Properties

Compound Name4-isocyanatobut-3-enoyl chloride
PubChem CID173263420
Molecular FormulaC5H4ClNO2
Molecular Weight145.55 g/mol
Exact Mass144.99
IUPAC Name4-isocyanatobut-3-enoyl chloride
SMILESO=C=NC=CCC(=O)Cl
InChIInChI=1S/C5H4ClNO2/c6-5(9)2-1-3-7-4-8/h1,3H,2H2
InChIKeyKTXJVOPIUNLROM-UHFFFAOYSA-N
XLogP0.99
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanatobut-3-enoyl chloride?
The IUPAC name of 4-isocyanatobut-3-enoyl chloride (CID 173263420) is 4-isocyanatobut-3-enoyl chloride.
What is the SMILES notation for 4-isocyanatobut-3-enoyl chloride?
The canonical SMILES for 4-isocyanatobut-3-enoyl chloride is O=C=NC=CCC(=O)Cl.
What is the InChIKey of 4-isocyanatobut-3-enoyl chloride?
The InChIKey is KTXJVOPIUNLROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2/c6-5(9)2-1-3-7-4-8/h1,3H,2H2.
What are the key properties of 4-isocyanatobut-3-enoyl chloride?
4-isocyanatobut-3-enoyl chloride has a molecular weight of 145.55 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobut-3-enoyl chloride is sourced from PubChem (CID 173263420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).