ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate

C13H19Cl3N2O2 — CID 134182986

IUPACethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate
SMILESC=N/C(C(=O)OCC)=C(/Cl)N(C)C(Cl)(Cl)C/C=C\CC
InChIInChI=1S/C13H19Cl3N2O2/c1-5-7-8-9-13(15,16)18(4)11(14)10(17-3)12(19)20-6-2/h7-8H,3,5-6,9H2,1-2,4H3/b8-7-,11-10-
InChIKeyAALXMGKDFQVSFZ-NQLNTKRDSA-N
MW341.67 g/mol
LogP4.08
Rot. Bonds8

About ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate

ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate (PubChem CID 134182986) has the molecular formula C13H19Cl3N2O2 and a molecular weight of 341.67 g/mol. Its IUPAC name is ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate
PubChem CID134182986
Molecular FormulaC13H19Cl3N2O2
Molecular Weight341.67 g/mol
Exact Mass340.05
IUPAC Nameethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate
SMILESC=N/C(C(=O)OCC)=C(/Cl)N(C)C(Cl)(Cl)C/C=C\CC
InChIInChI=1S/C13H19Cl3N2O2/c1-5-7-8-9-13(15,16)18(4)11(14)10(17-3)12(19)20-6-2/h7-8H,3,5-6,9H2,1-2,4H3/b8-7-,11-10-
InChIKeyAALXMGKDFQVSFZ-NQLNTKRDSA-N
XLogP4.08
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.67
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-methyl-2-(methylideneamino)but-2-enoate
CID 45082132
ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate
CID 166481132
ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate
CID 130410440
ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate
CID 135007288
ethyl (Z)-3-(dimethylamino)-2-(2-methylidenehydrazinyl)prop-2-enoate
CID 166767336
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90712434
ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
CID 162716164
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
ethyl 4-amino-2-chlorobut-2-enoate
CID 71426224
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 2,2,6-trichlorohex-4-enoate
CID 86181322

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate?
The IUPAC name of ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate (CID 134182986) is ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate is C=N/C(C(=O)OCC)=C(/Cl)N(C)C(Cl)(Cl)C/C=C\CC.
What is the InChIKey of ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate?
The InChIKey is AALXMGKDFQVSFZ-NQLNTKRDSA-N. The full InChI is InChI=1S/C13H19Cl3N2O2/c1-5-7-8-9-13(15,16)18(4)11(14)10(17-3)12(19)20-6-2/h7-8H,3,5-6,9H2,1-2,4H3/b8-7-,11-10-.
What are the key properties of ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate?
ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate has a molecular weight of 341.67 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate is sourced from PubChem (CID 134182986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).