methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate

C11H11Cl2NO2 — CID 139239204

IUPACmethyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
SMILESCOC(=O)/C=C(/C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO2/c1-7(5-11(15)16-2)14-8-3-4-9(12)10(13)6-8/h3-6,14H,1-2H3/b7-5-
InChIKeyACBKFEAVQZZKHN-ALCCZGGFSA-N
MW260.12 g/mol
LogP3.48
Rot. Bonds3

About methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate

methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate (PubChem CID 139239204) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
PubChem CID139239204
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Namemethyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
SMILESCOC(=O)/C=C(/C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO2/c1-7(5-11(15)16-2)14-8-3-4-9(12)10(13)6-8/h3-6,14H,1-2H3/b7-5-
InChIKeyACBKFEAVQZZKHN-ALCCZGGFSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
3-chloro-N-(3,4-dichlorophenyl)but-2-enamide
CID 54340500
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567111
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248
S-methyl N-(3,4-dichlorophenyl)carbamothioate
CID 23273770
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
3,5-diacetamido-N-(3,4-dichlorophenyl)benzamide
CID 2524728

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate (CID 139239204) is methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate is COC(=O)/C=C(/C)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate?
The InChIKey is ACBKFEAVQZZKHN-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c1-7(5-11(15)16-2)14-8-3-4-9(12)10(13)6-8/h3-6,14H,1-2H3/b7-5-.
What are the key properties of methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate?
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate has a molecular weight of 260.12 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate is sourced from PubChem (CID 139239204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).