chloro acetate;methyl prop-2-enoate

C6H9ClO4 — CID 174436882

IUPACchloro acetate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(=O)OCl
InChIInChI=1S/C4H6O2.C2H3ClO2/c1-3-4(5)6-2;1-2(4)5-3/h3H,1H2,2H3;1H3
InChIKeyMJHCHRKJRWLROO-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.05
Rot. Bonds1

About chloro acetate;methyl prop-2-enoate

chloro acetate;methyl prop-2-enoate (PubChem CID 174436882) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is chloro acetate;methyl prop-2-enoate.

Molecular Properties

Compound Namechloro acetate;methyl prop-2-enoate
PubChem CID174436882
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Namechloro acetate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(=O)OCl
InChIInChI=1S/C4H6O2.C2H3ClO2/c1-3-4(5)6-2;1-2(4)5-3/h3H,1H2,2H3;1H3
InChIKeyMJHCHRKJRWLROO-UHFFFAOYSA-N
XLogP1.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19001181
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CID 122698237
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CID 174506127
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Frequently Asked Questions

What is the IUPAC name of chloro acetate;methyl prop-2-enoate?
The IUPAC name of chloro acetate;methyl prop-2-enoate (CID 174436882) is chloro acetate;methyl prop-2-enoate.
What is the SMILES notation for chloro acetate;methyl prop-2-enoate?
The canonical SMILES for chloro acetate;methyl prop-2-enoate is C=CC(=O)OC.CC(=O)OCl.
What is the InChIKey of chloro acetate;methyl prop-2-enoate?
The InChIKey is MJHCHRKJRWLROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H3ClO2/c1-3-4(5)6-2;1-2(4)5-3/h3H,1H2,2H3;1H3.
What are the key properties of chloro acetate;methyl prop-2-enoate?
chloro acetate;methyl prop-2-enoate has a molecular weight of 180.59 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro acetate;methyl prop-2-enoate is sourced from PubChem (CID 174436882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).