methyl 2,3-dichloroprop-2-enoate

C4H4Cl2O2 — CID 525089

IUPACmethyl 2,3-dichloroprop-2-enoate
SMILESCOC(=O)C(Cl)=CCl
InChIInChI=1S/C4H4Cl2O2/c1-8-4(7)3(6)2-5/h2H,1H3
InChIKeyDHANPGDOODFCAZ-UHFFFAOYSA-N
MW154.98 g/mol
LogP1.48
Rot. Bonds1

About methyl 2,3-dichloroprop-2-enoate

methyl 2,3-dichloroprop-2-enoate (PubChem CID 525089) has the molecular formula C4H4Cl2O2 and a molecular weight of 154.98 g/mol. Its IUPAC name is methyl 2,3-dichloroprop-2-enoate.

Molecular Properties

Compound Namemethyl 2,3-dichloroprop-2-enoate
PubChem CID525089
Molecular FormulaC4H4Cl2O2
Molecular Weight154.98 g/mol
Exact Mass153.96
IUPAC Namemethyl 2,3-dichloroprop-2-enoate
SMILESCOC(=O)C(Cl)=CCl
InChIInChI=1S/C4H4Cl2O2/c1-8-4(7)3(6)2-5/h2H,1H3
InChIKeyDHANPGDOODFCAZ-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.98
LogP ≤ 51.48
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 methyl 2,3-dichloroprop-2-enoate?
The IUPAC name of methyl 2,3-dichloroprop-2-enoate (CID 525089) is methyl 2,3-dichloroprop-2-enoate.
What is the SMILES notation for methyl 2,3-dichloroprop-2-enoate?
The canonical SMILES for methyl 2,3-dichloroprop-2-enoate is COC(=O)C(Cl)=CCl.
What is the InChIKey of methyl 2,3-dichloroprop-2-enoate?
The InChIKey is DHANPGDOODFCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O2/c1-8-4(7)3(6)2-5/h2H,1H3.
What are the key properties of methyl 2,3-dichloroprop-2-enoate?
methyl 2,3-dichloroprop-2-enoate has a molecular weight of 154.98 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dichloroprop-2-enoate is sourced from PubChem (CID 525089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).