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

C11H10ClNO3 — CID 139808821

IUPACmethyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-16-10(14)6-9(11(13)15)7-2-4-8(12)5-3-7/h2-6H,1H3,(H2,13,15)/b9-6-
InChIKeyGRPADWAIZITWSH-TWGQIWQCSA-N
MW239.66 g/mol
LogP1.38
Rot. Bonds3

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

methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate (PubChem CID 139808821) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate
PubChem CID139808821
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-16-10(14)6-9(11(13)15)7-2-4-8(12)5-3-7/h2-6H,1H3,(H2,13,15)/b9-6-
InChIKeyGRPADWAIZITWSH-TWGQIWQCSA-N
XLogP1.38
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.38
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

methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate
CID 50907879
4-[(Z)-1-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 2384695
methyl (Z)-3-(4-chlorophenyl)-3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 70873325
methyl (E)-3-amino-3-(4-fluorophenyl)prop-2-enoate
CID 67214792
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate (CID 139808821) is methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate is COC(=O)/C=C(\C(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate?
The InChIKey is GRPADWAIZITWSH-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-16-10(14)6-9(11(13)15)7-2-4-8(12)5-3-7/h2-6H,1H3,(H2,13,15)/b9-6-.
What are the key properties of methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate?
methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate has a molecular weight of 239.66 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 139808821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).