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

C12H10Cl2N2O2 — CID 8811229

IUPACethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2N2O2/c1-2-18-12(17)8(6-15)7-16-11-4-9(13)3-10(14)5-11/h3-5,7,16H,2H2,1H3/b8-7+
InChIKeyPITHNVNQYRJDLB-BQYQJAHWSA-N
MW285.13 g/mol
LogP3.38
Rot. Bonds4

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

ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate (PubChem CID 8811229) has the molecular formula C12H10Cl2N2O2 and a molecular weight of 285.13 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
PubChem CID8811229
Molecular FormulaC12H10Cl2N2O2
Molecular Weight285.13 g/mol
Exact Mass284.01
IUPAC Nameethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2N2O2/c1-2-18-12(17)8(6-15)7-16-11-4-9(13)3-10(14)5-11/h3-5,7,16H,2H2,1H3/b8-7+
InChIKeyPITHNVNQYRJDLB-BQYQJAHWSA-N
XLogP3.38
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8811209
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820406
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenyl)hydrazinyl]prop-2-enoate
CID 8812159
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate (CID 8811229) is ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate?
The InChIKey is PITHNVNQYRJDLB-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2/c1-2-18-12(17)8(6-15)7-16-11-4-9(13)3-10(14)5-11/h3-5,7,16H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate has a molecular weight of 285.13 g/mol, XLogP of 3.38, 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-(3,5-dichloroanilino)prop-2-enoate is sourced from PubChem (CID 8811229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).