4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid

C13H12N2O5 — CID 141072103

IUPAC4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(C#N)cc1)C(=O)C=C(O)C(=O)O
InChIInChI=1S/C13H12N2O5/c1-20-15(12(17)6-11(16)13(18)19)8-10-4-2-9(7-14)3-5-10/h2-6,16H,8H2,1H3,(H,18,19)
InChIKeyARJGXGCIXQLKSH-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.97
Rot. Bonds5

About 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid

4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 141072103) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID141072103
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(C#N)cc1)C(=O)C=C(O)C(=O)O
InChIInChI=1S/C13H12N2O5/c1-20-15(12(17)6-11(16)13(18)19)8-10-4-2-9(7-14)3-5-10/h2-6,16H,8H2,1H3,(H,18,19)
InChIKeyARJGXGCIXQLKSH-UHFFFAOYSA-N
XLogP0.97
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 87892804
2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
CID 72516184
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
2-[[(4-cyanophenyl)methyl-methoxycarbamoyl]amino]-5-methyl-5H-1,2-oxazole-3-carboxylic acid
CID 87907938
N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54698228
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689319
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid
CID 82329991
ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
CID 129369530
2-[4-[[(4-cyanophenyl)methyl-methylsulfonylamino]methyl]anilino]-2-oxoacetic acid;methoxymethane
CID 143170419
N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide
CID 112725777

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 141072103) is 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid is CON(Cc1ccc(C#N)cc1)C(=O)C=C(O)C(=O)O.
What is the InChIKey of 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is ARJGXGCIXQLKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-20-15(12(17)6-11(16)13(18)19)8-10-4-2-9(7-14)3-5-10/h2-6,16H,8H2,1H3,(H,18,19).
What are the key properties of 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 276.25 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 141072103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).