methyl (E)-2,3-dichloroprop-2-enoate

C4H4Cl2O2 — CID 5352275

IUPACmethyl (E)-2,3-dichloroprop-2-enoate
SMILESCOC(=O)/C(Cl)=C\Cl
InChIInChI=1S/C4H4Cl2O2/c1-8-4(7)3(6)2-5/h2H,1H3/b3-2+
InChIKeyDHANPGDOODFCAZ-NSCUHMNNSA-N
MW154.98 g/mol
LogP1.48
Rot. Bonds1

About methyl (E)-2,3-dichloroprop-2-enoate

methyl (E)-2,3-dichloroprop-2-enoate (PubChem CID 5352275) has the molecular formula C4H4Cl2O2 and a molecular weight of 154.98 g/mol. Its IUPAC name is methyl (E)-2,3-dichloroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-dichloroprop-2-enoate
PubChem CID5352275
Molecular FormulaC4H4Cl2O2
Molecular Weight154.98 g/mol
Exact Mass153.96
IUPAC Namemethyl (E)-2,3-dichloroprop-2-enoate
SMILESCOC(=O)/C(Cl)=C\Cl
InChIInChI=1S/C4H4Cl2O2/c1-8-4(7)3(6)2-5/h2H,1H3/b3-2+
InChIKeyDHANPGDOODFCAZ-NSCUHMNNSA-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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Related Compounds

Methyl 2-chloroacrylate
CID 6659
Ethyl 2-chloro-2-propenoate
CID 12708
Methyl cis-3-chloropropenoate
CID 5352274
Methyl trans-3-chloropropenoate
CID 5352276
Methyl Z-2,3-Dichloropropenoate
CID 5352273
methyl (Z)-3-chloro-2-fluoroprop-2-enoate
CID 12587004
Methyl 3-chloro-2-fluoroprop-2-enoate
CID 71377528
ethyl (Z)-2,3-dichloroprop-2-enoate
CID 22765988
methyl (Z)-2,4,4-trichlorobut-2-enoate
CID 14470398
methyl (E)-2,4,4-trichlorobut-2-enoate
CID 14470399
prop-2-enyl (E)-2,3-dichloroprop-2-enoate
CID 10464927
Methyl 3-chloroprop-2-enoate
CID 138422

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,3-dichloroprop-2-enoate?
The IUPAC name of methyl (E)-2,3-dichloroprop-2-enoate (CID 5352275) is methyl (E)-2,3-dichloroprop-2-enoate.
What is the SMILES notation for methyl (E)-2,3-dichloroprop-2-enoate?
The canonical SMILES for methyl (E)-2,3-dichloroprop-2-enoate is COC(=O)/C(Cl)=C\Cl.
What is the InChIKey of methyl (E)-2,3-dichloroprop-2-enoate?
The InChIKey is DHANPGDOODFCAZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H4Cl2O2/c1-8-4(7)3(6)2-5/h2H,1H3/b3-2+.
What are the key properties of methyl (E)-2,3-dichloroprop-2-enoate?
methyl (E)-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 (E)-2,3-dichloroprop-2-enoate is sourced from PubChem (CID 5352275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).