methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate

C8H11Cl2NO3 — CID 86157923

IUPACmethyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate
SMILESCCC=C(NC(=O)C(Cl)Cl)C(=O)OC
InChIInChI=1S/C8H11Cl2NO3/c1-3-4-5(8(13)14-2)11-7(12)6(9)10/h4,6H,3H2,1-2H3,(H,11,12)
InChIKeyPJMMEIBGIYAWON-UHFFFAOYSA-N
MW240.09 g/mol
LogP1.37
Rot. Bonds4

About methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate

methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate (PubChem CID 86157923) has the molecular formula C8H11Cl2NO3 and a molecular weight of 240.09 g/mol. Its IUPAC name is methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate
PubChem CID86157923
Molecular FormulaC8H11Cl2NO3
Molecular Weight240.09 g/mol
Exact Mass239.01
IUPAC Namemethyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate
SMILESCCC=C(NC(=O)C(Cl)Cl)C(=O)OC
InChIInChI=1S/C8H11Cl2NO3/c1-3-4-5(8(13)14-2)11-7(12)6(9)10/h4,6H,3H2,1-2H3,(H,11,12)
InChIKeyPJMMEIBGIYAWON-UHFFFAOYSA-N
XLogP1.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate?
The IUPAC name of methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate (CID 86157923) is methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate.
What is the SMILES notation for methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate?
The canonical SMILES for methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate is CCC=C(NC(=O)C(Cl)Cl)C(=O)OC.
What is the InChIKey of methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate?
The InChIKey is PJMMEIBGIYAWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2NO3/c1-3-4-5(8(13)14-2)11-7(12)6(9)10/h4,6H,3H2,1-2H3,(H,11,12).
What are the key properties of methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate?
methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate has a molecular weight of 240.09 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate is sourced from PubChem (CID 86157923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).