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

C6H7Cl2NO3 — CID 15877222

IUPACmethyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate
SMILESC=C(NC(=O)C(Cl)Cl)C(=O)OC
InChIInChI=1S/C6H7Cl2NO3/c1-3(6(11)12-2)9-5(10)4(7)8/h4H,1H2,2H3,(H,9,10)
InChIKeyOCXZXUDJJBJIEN-UHFFFAOYSA-N
MW212.03 g/mol
LogP0.59
Rot. Bonds3

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

methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate (PubChem CID 15877222) has the molecular formula C6H7Cl2NO3 and a molecular weight of 212.03 g/mol. Its IUPAC name is methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate
PubChem CID15877222
Molecular FormulaC6H7Cl2NO3
Molecular Weight212.03 g/mol
Exact Mass210.98
IUPAC Namemethyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate
SMILESC=C(NC(=O)C(Cl)Cl)C(=O)OC
InChIInChI=1S/C6H7Cl2NO3/c1-3(6(11)12-2)9-5(10)4(7)8/h4H,1H2,2H3,(H,9,10)
InChIKeyOCXZXUDJJBJIEN-UHFFFAOYSA-N
XLogP0.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.03
LogP ≤ 50.59
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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Related Compounds

CID 12342342
CID 12342342
CID 6165938
CID 6165938
CID 13689886
CID 13689886
CID 22251401
CID 22251401
CID 86157903
CID 86157903
CID 86157912
CID 86157912
CID 86157923
CID 86157923
CID 319268
CID 319268
CID 12282471
CID 12282471
CID 13689887
CID 13689887
CID 101032972
CID 101032972
CID 110190644
CID 110190644

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate?
The IUPAC name of methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate (CID 15877222) is methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate?
The canonical SMILES for methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate is C=C(NC(=O)C(Cl)Cl)C(=O)OC.
What is the InChIKey of methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate?
The InChIKey is OCXZXUDJJBJIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2NO3/c1-3(6(11)12-2)9-5(10)4(7)8/h4H,1H2,2H3,(H,9,10).
What are the key properties of methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate?
methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate has a molecular weight of 212.03 g/mol, XLogP of 0.59, 3 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]prop-2-enoate is sourced from PubChem (CID 15877222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).