2-chloroethyl ethenyl carbonate

C5H7ClO3 — CID 87127813

IUPAC2-chloroethyl ethenyl carbonate
SMILESC=COC(=O)OCCCl
InChIInChI=1S/C5H7ClO3/c1-2-8-5(7)9-4-3-6/h2H,1,3-4H2
InChIKeyOYDRHWQKOKAKKW-UHFFFAOYSA-N
MW150.56 g/mol
LogP1.52
Rot. Bonds3

About 2-chloroethyl ethenyl carbonate

2-chloroethyl ethenyl carbonate (PubChem CID 87127813) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is 2-chloroethyl ethenyl carbonate.

Molecular Properties

Compound Name2-chloroethyl ethenyl carbonate
PubChem CID87127813
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name2-chloroethyl ethenyl carbonate
SMILESC=COC(=O)OCCCl
InChIInChI=1S/C5H7ClO3/c1-2-8-5(7)9-4-3-6/h2H,1,3-4H2
InChIKeyOYDRHWQKOKAKKW-UHFFFAOYSA-N
XLogP1.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloroethyl ethenyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl ethenyl carbonate?
The IUPAC name of 2-chloroethyl ethenyl carbonate (CID 87127813) is 2-chloroethyl ethenyl carbonate.
What is the SMILES notation for 2-chloroethyl ethenyl carbonate?
The canonical SMILES for 2-chloroethyl ethenyl carbonate is C=COC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl ethenyl carbonate?
The InChIKey is OYDRHWQKOKAKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO3/c1-2-8-5(7)9-4-3-6/h2H,1,3-4H2.
What are the key properties of 2-chloroethyl ethenyl carbonate?
2-chloroethyl ethenyl carbonate has a molecular weight of 150.56 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl ethenyl carbonate is sourced from PubChem (CID 87127813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).