methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate

C11H9Cl2NO3 — CID 10612334

IUPACmethyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NO3/c1-17-11(16)9(14)5-10(15)6-2-3-7(12)8(13)4-6/h2-5H,14H2,1H3/b9-5-
InChIKeyISHYQLWUTVFEMD-UITAMQMPSA-N
MW274.10 g/mol
LogP2.19
Rot. Bonds3

About methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate

methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate (PubChem CID 10612334) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate
PubChem CID10612334
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Namemethyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NO3/c1-17-11(16)9(14)5-10(15)6-2-3-7(12)8(13)4-6/h2-5H,14H2,1H3/b9-5-
InChIKeyISHYQLWUTVFEMD-UITAMQMPSA-N
XLogP2.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate (CID 10612334) is methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate is COC(=O)/C(N)=C/C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate?
The InChIKey is ISHYQLWUTVFEMD-UITAMQMPSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c1-17-11(16)9(14)5-10(15)6-2-3-7(12)8(13)4-6/h2-5H,14H2,1H3/b9-5-.
What are the key properties of methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate?
methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate has a molecular weight of 274.10 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 10612334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).