methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate

C11H10ClNO3 — CID 10728711

IUPACmethyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO3/c1-16-11(15)9(13)6-10(14)7-3-2-4-8(12)5-7/h2-6H,13H2,1H3/b9-6-
InChIKeyZLVYOIFDQVUWQU-TWGQIWQCSA-N
MW239.66 g/mol
LogP1.54
Rot. Bonds3

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

methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate (PubChem CID 10728711) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate
PubChem CID10728711
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO3/c1-16-11(15)9(13)6-10(14)7-3-2-4-8(12)5-7/h2-6H,13H2,1H3/b9-6-
InChIKeyZLVYOIFDQVUWQU-TWGQIWQCSA-N
XLogP1.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.54
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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Related Compounds

(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoic acid
CID 44458624
(Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 44458684
methyl (Z)-2-amino-4-(3,4-difluorophenyl)-4-oxobut-2-enoate
CID 10824006
(Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoic acid
CID 44458752
methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 10561032
methyl (Z)-2-amino-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 10561990
methyl (Z)-2-amino-4-oxo-4-phenylbut-2-enoate
CID 10822102
methyl (Z)-2-amino-4-(3,4-dichlorophenyl)-4-oxobut-2-enoate
CID 10612334
methyl (Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoate
CID 10658825
methyl (Z)-2-amino-4-(4-methylphenyl)-4-oxobut-2-enoate
CID 10727588
methyl (Z)-2-amino-4-(4-chloro-3-methylphenyl)-4-oxobut-2-enoate
CID 10729582
methyl (Z)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoate
CID 10802255

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate (CID 10728711) is methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate is COC(=O)/C(N)=C/C(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate?
The InChIKey is ZLVYOIFDQVUWQU-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-16-11(15)9(13)6-10(14)7-3-2-4-8(12)5-7/h2-6H,13H2,1H3/b9-6-.
What are the key properties of methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate?
methyl (Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoate has a molecular weight of 239.66 g/mol, XLogP of 1.54, 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-chlorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 10728711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).