(Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C12H12ClNO4 — CID 54689287

IUPAC(Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccccc1Cl)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H12ClNO4/c1-14(11(16)6-10(15)12(17)18)7-8-4-2-3-5-9(8)13/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-
InChIKeyOWOPIPWNGKBQAZ-POHAHGRESA-N
MW269.68 g/mol
LogP1.82
Rot. Bonds4

About (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689287) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689287
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name(Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccccc1Cl)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H12ClNO4/c1-14(11(16)6-10(15)12(17)18)7-8-4-2-3-5-9(8)13/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-
InChIKeyOWOPIPWNGKBQAZ-POHAHGRESA-N
XLogP1.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.82
H-Bond Donors ≤ 52
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

3-[(4-Fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689293
1-[(2-Chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 2764223
3-(3-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689372
3-(2,3-Dichloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689375
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
ethyl 1-[(2-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737684
3-{(2-Chloro-benzyl)-[2-(4-fluoro-phenyl)-ethyl]-carbamoyl}-2-hydroxy-acrylic acid
CID 54689295
3-[(2-Chloro-benzyl)-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689296
3-[(4-Chloro-benzyl)-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689301
3-[tert-Butyl-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689304
3-[(3-Chloro-benzyl)-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid methyl ester
CID 54689305

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689287) is (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is CN(Cc1ccccc1Cl)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is OWOPIPWNGKBQAZ-POHAHGRESA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-14(11(16)6-10(15)12(17)18)7-8-4-2-3-5-9(8)13/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-.
What are the key properties of (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 269.68 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-chlorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).