ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate

C12H9Cl3N2O2 — CID 17154962

IUPACethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H9Cl3N2O2/c1-2-19-12(18)7(5-16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,6,17H,2H2,1H3/b7-6+
InChIKeyABEVJSALRIXVOQ-VOTSOKGWSA-N
MW319.58 g/mol
LogP4.03
Rot. Bonds4

About ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate (PubChem CID 17154962) has the molecular formula C12H9Cl3N2O2 and a molecular weight of 319.58 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
PubChem CID17154962
Molecular FormulaC12H9Cl3N2O2
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Nameethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H9Cl3N2O2/c1-2-19-12(18)7(5-16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,6,17H,2H2,1H3/b7-6+
InChIKeyABEVJSALRIXVOQ-VOTSOKGWSA-N
XLogP4.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
CID 88811375
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenyl)hydrazinyl]prop-2-enoate
CID 8812159
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate
CID 53397784
ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate
CID 70486646

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate (CID 17154962) is ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate?
The InChIKey is ABEVJSALRIXVOQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H9Cl3N2O2/c1-2-19-12(18)7(5-16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,6,17H,2H2,1H3/b7-6+.
What are the key properties of ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate has a molecular weight of 319.58 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate is sourced from PubChem (CID 17154962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).