1-chloroprop-2-enyl acetate

C5H7ClO2 — CID 21390025

IUPAC1-chloroprop-2-enyl acetate
SMILESC=CC(Cl)OC(C)=O
InChIInChI=1S/C5H7ClO2/c1-3-5(6)8-4(2)7/h3,5H,1H2,2H3
InChIKeyPTYPBIXRTIIKTK-UHFFFAOYSA-N
MW134.56 g/mol
LogP1.30
Rot. Bonds2

About 1-chloroprop-2-enyl acetate

1-chloroprop-2-enyl acetate (PubChem CID 21390025) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 1-chloroprop-2-enyl acetate.

Molecular Properties

Compound Name1-chloroprop-2-enyl acetate
PubChem CID21390025
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name1-chloroprop-2-enyl acetate
SMILESC=CC(Cl)OC(C)=O
InChIInChI=1S/C5H7ClO2/c1-3-5(6)8-4(2)7/h3,5H,1H2,2H3
InChIKeyPTYPBIXRTIIKTK-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroprop-2-enyl acetate?
The IUPAC name of 1-chloroprop-2-enyl acetate (CID 21390025) is 1-chloroprop-2-enyl acetate.
What is the SMILES notation for 1-chloroprop-2-enyl acetate?
The canonical SMILES for 1-chloroprop-2-enyl acetate is C=CC(Cl)OC(C)=O.
What is the InChIKey of 1-chloroprop-2-enyl acetate?
The InChIKey is PTYPBIXRTIIKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-3-5(6)8-4(2)7/h3,5H,1H2,2H3.
What are the key properties of 1-chloroprop-2-enyl acetate?
1-chloroprop-2-enyl acetate has a molecular weight of 134.56 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroprop-2-enyl acetate is sourced from PubChem (CID 21390025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).