(Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C11H9Cl2NO4 — CID 54689375

IUPAC(Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C11H9Cl2NO4/c12-7-3-1-2-6(10(7)13)5-14-9(16)4-8(15)11(17)18/h1-4,15H,5H2,(H,14,16)(H,17,18)/b8-4-
InChIKeyLGIOPGXBULMQQZ-YWEYNIOJSA-N
MW290.10 g/mol
LogP2.14
Rot. Bonds4

About (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689375) has the molecular formula C11H9Cl2NO4 and a molecular weight of 290.10 g/mol. Its IUPAC name is (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689375
Molecular FormulaC11H9Cl2NO4
Molecular Weight290.10 g/mol
Exact Mass288.99
IUPAC Name(Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C11H9Cl2NO4/c12-7-3-1-2-6(10(7)13)5-14-9(16)4-8(15)11(17)18/h1-4,15H,5H2,(H,14,16)(H,17,18)/b8-4-
InChIKeyLGIOPGXBULMQQZ-YWEYNIOJSA-N
XLogP2.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-{[2-(3-Chlorophenyl)ethyl]amino}-4-oxo-2-butenoic acid
CID 2169847
3-(3-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689372
3-(4-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689367
(Z)-4-[(2-chlorophenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730619
3-[(3-Chloro-4-fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689335
(E)-4-[(3-chlorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 5702429
(E)-4-[(3,4-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 5870524
4-[(3-Chloro-4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 69771682
3-[(2-Chloro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689287
3-[(4-Chloro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689322
3-[(3-Chloro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689339
3-{[Bis-(4-chloro-phenyl)-methyl]-carbamoyl}-2-hydroxy-acrylic acid
CID 54689361

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689375) is (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(/C=C(\O)C(=O)O)NCc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is LGIOPGXBULMQQZ-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H9Cl2NO4/c12-7-3-1-2-6(10(7)13)5-14-9(16)4-8(15)11(17)18/h1-4,15H,5H2,(H,14,16)(H,17,18)/b8-4-.
What are the key properties of (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 290.10 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2,3-dichlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).