(Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid

C11H11NO4 — CID 54611045

IUPAC(Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)ONCc1ccccc1
InChIInChI=1S/C11H11NO4/c13-10(14)6-7-11(15)16-12-8-9-4-2-1-3-5-9/h1-7,12H,8H2,(H,13,14)/b7-6-
InChIKeyVYGAUVVJSFPVBO-SREVYHEPSA-N
MW221.21 g/mol
LogP0.88
Rot. Bonds5

About (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid

(Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid (PubChem CID 54611045) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid
PubChem CID54611045
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)ONCc1ccccc1
InChIInChI=1S/C11H11NO4/c13-10(14)6-7-11(15)16-12-8-9-4-2-1-3-5-9/h1-7,12H,8H2,(H,13,14)/b7-6-
InChIKeyVYGAUVVJSFPVBO-SREVYHEPSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid (CID 54611045) is (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)ONCc1ccccc1.
What is the InChIKey of (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid?
The InChIKey is VYGAUVVJSFPVBO-SREVYHEPSA-N. The full InChI is InChI=1S/C11H11NO4/c13-10(14)6-7-11(15)16-12-8-9-4-2-1-3-5-9/h1-7,12H,8H2,(H,13,14)/b7-6-.
What are the key properties of (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid?
(Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54611045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).