methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate

C7H7BrCl3NO4 — CID 135017100

IUPACmethyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)C(=CBr)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H7BrCl3NO4/c1-15-5(13)4(2-8)12-6(14)16-3-7(9,10)11/h2H,3H2,1H3,(H,12,14)
InChIKeyORLQTOTYFKNNMV-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.49
Rot. Bonds3

About methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate

methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate (PubChem CID 135017100) has the molecular formula C7H7BrCl3NO4 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate
PubChem CID135017100
Molecular FormulaC7H7BrCl3NO4
Molecular Weight355.40 g/mol
Exact Mass352.86
IUPAC Namemethyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)C(=CBr)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H7BrCl3NO4/c1-15-5(13)4(2-8)12-6(14)16-3-7(9,10)11/h2H,3H2,1H3,(H,12,14)
InChIKeyORLQTOTYFKNNMV-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate (CID 135017100) is methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate is COC(=O)C(=CBr)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate?
The InChIKey is ORLQTOTYFKNNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrCl3NO4/c1-15-5(13)4(2-8)12-6(14)16-3-7(9,10)11/h2H,3H2,1H3,(H,12,14).
What are the key properties of methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate?
methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate has a molecular weight of 355.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 135017100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).