amino (E)-4,4,4-trichlorobut-2-enoate

C4H4Cl3NO2 — CID 23322363

IUPACamino (E)-4,4,4-trichlorobut-2-enoate
SMILESNOC(=O)/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C4H4Cl3NO2/c5-4(6,7)2-1-3(9)10-8/h1-2H,8H2/b2-1+
InChIKeyDEUKMHPNFREBFV-OWOJBTEDSA-N
MW204.44 g/mol
LogP1.33
Rot. Bonds1

About amino (E)-4,4,4-trichlorobut-2-enoate

amino (E)-4,4,4-trichlorobut-2-enoate (PubChem CID 23322363) has the molecular formula C4H4Cl3NO2 and a molecular weight of 204.44 g/mol. Its IUPAC name is amino (E)-4,4,4-trichlorobut-2-enoate.

Molecular Properties

Compound Nameamino (E)-4,4,4-trichlorobut-2-enoate
PubChem CID23322363
Molecular FormulaC4H4Cl3NO2
Molecular Weight204.44 g/mol
Exact Mass202.93
IUPAC Nameamino (E)-4,4,4-trichlorobut-2-enoate
SMILESNOC(=O)/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C4H4Cl3NO2/c5-4(6,7)2-1-3(9)10-8/h1-2H,8H2/b2-1+
InChIKeyDEUKMHPNFREBFV-OWOJBTEDSA-N
XLogP1.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.44
LogP ≤ 51.33
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4,4,4-trichlorobut-2-enoate
CID 88598085
lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide
CID 159724656
4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate
CID 88748858
amino prop-2-enoate;hydrofluoride
CID 174948745
amino 3-phenylprop-2-enoate
CID 67189797
amino 3-cyclopropylprop-2-enoate
CID 174359993
amino prop-2-enoate;sulfanylidenecopper
CID 174997703
amino prop-2-enoate;N,N-dimethylmethanamine
CID 174521211
amino 2-aminooxy-2,2-dichloroacetate;platinum
CID 88636763
4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate
CID 87154543
bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate
CID 88645434
dimethyl (Z)-but-2-enediperoxoate
CID 118352709

Frequently Asked Questions

What is the IUPAC name of amino (E)-4,4,4-trichlorobut-2-enoate?
The IUPAC name of amino (E)-4,4,4-trichlorobut-2-enoate (CID 23322363) is amino (E)-4,4,4-trichlorobut-2-enoate.
What is the SMILES notation for amino (E)-4,4,4-trichlorobut-2-enoate?
The canonical SMILES for amino (E)-4,4,4-trichlorobut-2-enoate is NOC(=O)/C=C/C(Cl)(Cl)Cl.
What is the InChIKey of amino (E)-4,4,4-trichlorobut-2-enoate?
The InChIKey is DEUKMHPNFREBFV-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H4Cl3NO2/c5-4(6,7)2-1-3(9)10-8/h1-2H,8H2/b2-1+.
What are the key properties of amino (E)-4,4,4-trichlorobut-2-enoate?
amino (E)-4,4,4-trichlorobut-2-enoate has a molecular weight of 204.44 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-4,4,4-trichlorobut-2-enoate is sourced from PubChem (CID 23322363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).