ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate

C12H11Cl2N3O2 — CID 70585868

IUPACethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(N)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3O2/c1-2-19-12(18)8(6-15)11(16)17-7-3-4-9(13)10(14)5-7/h3-5,17H,2,16H2,1H3
InChIKeySGHALDZXNBOQIC-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.66
Rot. Bonds4

About ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate

ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate (PubChem CID 70585868) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate
PubChem CID70585868
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(N)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3O2/c1-2-19-12(18)8(6-15)11(16)17-7-3-4-9(13)10(14)5-7/h3-5,17H,2,16H2,1H3
InChIKeySGHALDZXNBOQIC-UHFFFAOYSA-N
XLogP2.66
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate
CID 6511667
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate
CID 23476441
ethyl 2-(3,4-dichloroanilino)pentanoate
CID 83037604
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108821672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate?
The IUPAC name of ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate (CID 70585868) is ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate.
What is the SMILES notation for ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate?
The canonical SMILES for ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate is CCOC(=O)C(C#N)=C(N)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate?
The InChIKey is SGHALDZXNBOQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c1-2-19-12(18)8(6-15)11(16)17-7-3-4-9(13)10(14)5-7/h3-5,17H,2,16H2,1H3.
What are the key properties of ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate?
ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate is sourced from PubChem (CID 70585868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).