dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate

C14H12Cl2N2O4 — CID 168570043

IUPACdimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)cc(CC#N)cc1Cl)C(=O)OC
InChIInChI=1S/C14H12Cl2N2O4/c1-21-12(19)7-11(14(20)22-2)18-13-9(15)5-8(3-4-17)6-10(13)16/h5-7,18H,3H2,1-2H3/b11-7+
InChIKeyLVZPIMKQNWNDEZ-YRNVUSSQSA-N
MW343.17 g/mol
LogP2.70
Rot. Bonds5

About dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate (PubChem CID 168570043) has the molecular formula C14H12Cl2N2O4 and a molecular weight of 343.17 g/mol. Its IUPAC name is dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
PubChem CID168570043
Molecular FormulaC14H12Cl2N2O4
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Namedimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)cc(CC#N)cc1Cl)C(=O)OC
InChIInChI=1S/C14H12Cl2N2O4/c1-21-12(19)7-11(14(20)22-2)18-13-9(15)5-8(3-4-17)6-10(13)16/h5-7,18H,3H2,1-2H3/b11-7+
InChIKeyLVZPIMKQNWNDEZ-YRNVUSSQSA-N
XLogP2.70
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate
CID 168566914
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate
CID 168567686
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate
CID 168570599
dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate
CID 168568619
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate (CID 168570043) is dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1c(Cl)cc(CC#N)cc1Cl)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate?
The InChIKey is LVZPIMKQNWNDEZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4/c1-21-12(19)7-11(14(20)22-2)18-13-9(15)5-8(3-4-17)6-10(13)16/h5-7,18H,3H2,1-2H3/b11-7+.
What are the key properties of dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate has a molecular weight of 343.17 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168570043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).