chloro prop-1-en-2-yl carbonate

C4H5ClO3 — CID 19969150

IUPACchloro prop-1-en-2-yl carbonate
SMILESC=C(C)OC(=O)OCl
InChIInChI=1S/C4H5ClO3/c1-3(2)7-4(6)8-5/h1H2,2H3
InChIKeyDEQYUXVGFIZQBU-UHFFFAOYSA-N
MW136.53 g/mol
LogP1.83
Rot. Bonds1

About chloro prop-1-en-2-yl carbonate

chloro prop-1-en-2-yl carbonate (PubChem CID 19969150) has the molecular formula C4H5ClO3 and a molecular weight of 136.53 g/mol. Its IUPAC name is chloro prop-1-en-2-yl carbonate.

Molecular Properties

Compound Namechloro prop-1-en-2-yl carbonate
PubChem CID19969150
Molecular FormulaC4H5ClO3
Molecular Weight136.53 g/mol
Exact Mass135.99
IUPAC Namechloro prop-1-en-2-yl carbonate
SMILESC=C(C)OC(=O)OCl
InChIInChI=1S/C4H5ClO3/c1-3(2)7-4(6)8-5/h1H2,2H3
InChIKeyDEQYUXVGFIZQBU-UHFFFAOYSA-N
XLogP1.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.53
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze chloro prop-1-en-2-yl 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 chloro prop-1-en-2-yl carbonate?
The IUPAC name of chloro prop-1-en-2-yl carbonate (CID 19969150) is chloro prop-1-en-2-yl carbonate.
What is the SMILES notation for chloro prop-1-en-2-yl carbonate?
The canonical SMILES for chloro prop-1-en-2-yl carbonate is C=C(C)OC(=O)OCl.
What is the InChIKey of chloro prop-1-en-2-yl carbonate?
The InChIKey is DEQYUXVGFIZQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO3/c1-3(2)7-4(6)8-5/h1H2,2H3.
What are the key properties of chloro prop-1-en-2-yl carbonate?
chloro prop-1-en-2-yl carbonate has a molecular weight of 136.53 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro prop-1-en-2-yl carbonate is sourced from PubChem (CID 19969150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).