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

C11H10ClNO4 — CID 54689372

IUPAC(Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO4/c12-8-3-1-2-7(4-8)6-13-10(15)5-9(14)11(16)17/h1-5,14H,6H2,(H,13,15)(H,16,17)/b9-5-
InChIKeyWVWSYRPVPJNHBY-UITAMQMPSA-N
MW255.66 g/mol
LogP1.48
Rot. Bonds4

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

(Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689372) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is (Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689372
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name(Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO4/c12-8-3-1-2-7(4-8)6-13-10(15)5-9(14)11(16)17/h1-5,14H,6H2,(H,13,15)(H,16,17)/b9-5-
InChIKeyWVWSYRPVPJNHBY-UITAMQMPSA-N
XLogP1.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.48
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
4-[(4-Chlorophenethyl)amino]-4-oxobut-2-enoic acid
CID 6148558
(Z)-4-(benzylamino)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54677565
(Z)-4-[(3-fluoro-4-methyl-phenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730623
2-Hydroxy-3-(3-methyl-benzylcarbamoyl)-acrylic acid
CID 54689365
3-(4-Fluoro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689366
3-(2,3-Dichloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689375
2-Hydroxy-3-(2-methyl-benzylcarbamoyl)-acrylic acid
CID 54689363
3-(4-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689367
2-Hydroxy-3-(4-methyl-benzylcarbamoyl)-acrylic acid
CID 54689369
2-Hydroxy-3-(4-trifluoromethyl-benzylcarbamoyl)-acrylic acid
CID 54689370
3-(3,5-Difluoro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689377

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689372) is (Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(/C=C(\O)C(=O)O)NCc1cccc(Cl)c1.
What is the InChIKey of (Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is WVWSYRPVPJNHBY-UITAMQMPSA-N. The full InChI is InChI=1S/C11H10ClNO4/c12-8-3-1-2-7(4-8)6-13-10(15)5-9(14)11(16)17/h1-5,14H,6H2,(H,13,15)(H,16,17)/b9-5-.
What are the key properties of (Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 255.66 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).