3-chlorobut-1-ynyl formate

C5H5ClO2 — CID 173135229

IUPAC3-chlorobut-1-ynyl formate
SMILESCC(Cl)C#COC=O
InChIInChI=1S/C5H5ClO2/c1-5(6)2-3-8-4-7/h4-5H,1H3
InChIKeyMVTAFPUQAYQSQA-UHFFFAOYSA-N
MW132.55 g/mol
LogP0.75
Rot. Bonds1

About 3-chlorobut-1-ynyl formate

3-chlorobut-1-ynyl formate (PubChem CID 173135229) has the molecular formula C5H5ClO2 and a molecular weight of 132.55 g/mol. Its IUPAC name is 3-chlorobut-1-ynyl formate.

Molecular Properties

Compound Name3-chlorobut-1-ynyl formate
PubChem CID173135229
Molecular FormulaC5H5ClO2
Molecular Weight132.55 g/mol
Exact Mass132.00
IUPAC Name3-chlorobut-1-ynyl formate
SMILESCC(Cl)C#COC=O
InChIInChI=1S/C5H5ClO2/c1-5(6)2-3-8-4-7/h4-5H,1H3
InChIKeyMVTAFPUQAYQSQA-UHFFFAOYSA-N
XLogP0.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobut-1-ynyl formate?
The IUPAC name of 3-chlorobut-1-ynyl formate (CID 173135229) is 3-chlorobut-1-ynyl formate.
What is the SMILES notation for 3-chlorobut-1-ynyl formate?
The canonical SMILES for 3-chlorobut-1-ynyl formate is CC(Cl)C#COC=O.
What is the InChIKey of 3-chlorobut-1-ynyl formate?
The InChIKey is MVTAFPUQAYQSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO2/c1-5(6)2-3-8-4-7/h4-5H,1H3.
What are the key properties of 3-chlorobut-1-ynyl formate?
3-chlorobut-1-ynyl formate has a molecular weight of 132.55 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobut-1-ynyl formate is sourced from PubChem (CID 173135229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).