chloroethene;1,1-dichloroethene;methyl prop-2-enoate

C8H11Cl3O2 — CID 122698237

IUPACchloroethene;1,1-dichloroethene;methyl prop-2-enoate
SMILESC=C(Cl)Cl.C=CC(=O)OC.C=CCl
InChIInChI=1S/C4H6O2.C2H2Cl2.C2H3Cl/c1-3-4(5)6-2;1-2(3)4;1-2-3/h3H,1H2,2H3;1H2;2H,1H2
InChIKeyXONIFTKCGQCNCM-UHFFFAOYSA-N
MW245.53 g/mol
LogP3.65
Rot. Bonds1

About chloroethene;1,1-dichloroethene;methyl prop-2-enoate

chloroethene;1,1-dichloroethene;methyl prop-2-enoate (PubChem CID 122698237) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is chloroethene;1,1-dichloroethene;methyl prop-2-enoate.

Molecular Properties

Compound Namechloroethene;1,1-dichloroethene;methyl prop-2-enoate
PubChem CID122698237
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Namechloroethene;1,1-dichloroethene;methyl prop-2-enoate
SMILESC=C(Cl)Cl.C=CC(=O)OC.C=CCl
InChIInChI=1S/C4H6O2.C2H2Cl2.C2H3Cl/c1-3-4(5)6-2;1-2(3)4;1-2-3/h3H,1H2,2H3;1H2;2H,1H2
InChIKeyXONIFTKCGQCNCM-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroethene;1,1-dichloroethene;methyl prop-2-enoate?
The IUPAC name of chloroethene;1,1-dichloroethene;methyl prop-2-enoate (CID 122698237) is chloroethene;1,1-dichloroethene;methyl prop-2-enoate.
What is the SMILES notation for chloroethene;1,1-dichloroethene;methyl prop-2-enoate?
The canonical SMILES for chloroethene;1,1-dichloroethene;methyl prop-2-enoate is C=C(Cl)Cl.C=CC(=O)OC.C=CCl.
What is the InChIKey of chloroethene;1,1-dichloroethene;methyl prop-2-enoate?
The InChIKey is XONIFTKCGQCNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H2Cl2.C2H3Cl/c1-3-4(5)6-2;1-2(3)4;1-2-3/h3H,1H2,2H3;1H2;2H,1H2.
What are the key properties of chloroethene;1,1-dichloroethene;methyl prop-2-enoate?
chloroethene;1,1-dichloroethene;methyl prop-2-enoate has a molecular weight of 245.53 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethene;1,1-dichloroethene;methyl prop-2-enoate is sourced from PubChem (CID 122698237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).